RMG Output

Species (362)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)
StructureLabelSMILESMW
(g/mol)
2.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
CH2(2) CH2(2) [CH2] 14.03
7.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.56 46.64 8.34 8.91 10.50 11.68
Thermo library: primaryThermoLibrary
CH2(7) CH2(7) [CH2] 14.03
9.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.59 61.91 11.02 15.33 22.22 27.95
Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(CCJ) +
radical(CCJ)
C2H4(9) C2H4(9) [CH2][CH2] 28.05
10.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.33 64.50 17.86 26.95 41.74 49.38
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCC(10) CCC(10) CCC 44.10
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.26 73.92 23.33 35.18 54.14 63.60
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCCC(11) CCCC(11) CCCC 58.12
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.74 78.71 22.56 33.29 50.44 58.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)
C4H9(15) C4H9(15) [CH2]CCC 57.11
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.73 80.75 21.79 31.39 46.75 54.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)
C4H8(16) C4H8(16) [CH2]CC[CH2] 56.11
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.48 63.35 17.44 29.60 47.60 56.35
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
ring(Cyclobutane)
C1CCC1(17) C1CCC1(17) C1CCC1 56.11
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.01 73.80 15.75 22.08 33.87 39.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(CCJC) + radical(RCCJ)
C3H6(20) C3H6(20) [CH2][CH]C 42.08
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.66 71.33 16.32 23.16 34.33 40.06
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)
C3H6(21) C3H6(21) [CH2]C[CH2] 42.08
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.19 83.34 28.80 43.41 66.55 77.81
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCCCC(22) CCCCC(22) CCCCC 72.15
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.81 88.13 28.03 41.51 62.87 73.14
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ)
C5H11(23) C5H11(23) [CH2]CCCC 71.14
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.12 92.76 34.28 51.64 78.99 92.01
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCCCCC(24) CCCCCC(24) CCCCCC 86.18
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.71 56.62 9.87 12.25 15.43 17.35
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Cds_P)
C2H2(26) C2H2(26) [CH]=[CH] 26.04
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.11 73.61 20.56 30.92 46.82 54.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C4H8(27) C4H8(27) C=CCC 56.11
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.04 83.03 26.02 39.16 59.22 68.94
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C5H10(29) C5H10(29) C=CCCC 70.13
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.46 51.51 10.00 10.76 11.99 13.74
Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) +
other(R) + radical(Acetyl)
C2H(31) C2H(31) [C]#C 25.03
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.99 75.00 20.37 29.58 43.36 50.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C4H7(33) C4H7(33) [CH]=CCC 55.10
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.98 78.41 19.60 27.68 39.66 45.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cds_P)
C4H6(34) C4H6(34) [CH]=CC[CH2] 54.09
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.06 84.42 25.84 37.81 55.77 64.40
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H9(35) C5H9(35) [CH]=CCCC 69.12
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.18 69.37 18.97 27.04 36.76 41.86
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C4H5(36) C4H5(36) [CH]=CC=C 53.08
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.27 69.38 18.79 25.70 33.29 37.33
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_P)
C4H4(37) C4H4(37) [CH]=CC=[CH] 52.07
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.75 62.05 14.87 21.84 31.82 36.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C3H5(40) C3H5(40) [CH2]C=C 41.07
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.24 65.99 15.44 22.64 34.38 40.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)
C3H4(41) C3H4(41) [CH]=C[CH2] 40.06
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.64 67.01 14.91 19.40 27.12 31.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C3H4(42) C3H4(42) [CH]=[C]C 40.06
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.22 71.02 20.66 30.34 46.46 54.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R)
C4H8(43) C4H8(43) CC=CC 56.11
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.98 82.19 25.77 38.62 58.90 68.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C5H10(44) C5H10(44) CC=CCC 70.13
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.02 85.61 25.00 36.72 55.21 64.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)
C5H9(45) C5H9(45) [CH2]CC=CC 69.12
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.91 91.61 31.25 46.85 71.33 82.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C6H12(46) C6H12(46) CC=CCCC 84.16
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.21 76.57 24.37 36.08 52.24 60.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C5H8(47) C5H8(47) C=CC=CC 68.12
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.31 77.96 24.18 34.74 48.78 55.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H7(48) C5H7(48) [CH]=CC=CC 67.11
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.34 83.78 29.58 43.78 64.30 74.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R)
C6H10(49) C6H10(49) CC=CC=CC 82.14
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.28 71.99 16.09 26.63 43.38 51.32
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
ring(Cyclobutane) + radical(cyclobutane)
C4H7(51) C4H7(51) [CH]1CCC1 55.10
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.79 75.42 20.20 29.02 43.04 49.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C4H7(53) C4H7(53) C=[C]CC 55.10
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.97 67.51 19.50 28.74 41.29 47.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Allyl_P)
C4H6(54) C4H6(54) [CH2][CH]C=C 54.09
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.78 78.83 19.43 27.12 39.35 45.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cds_S)
C4H6(55) C4H6(55) [CH2]C[C]=C 54.09
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.08 87.26 20.14 28.04 42.18 49.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) +
radical(RCCJ)
C4H7(56) C4H7(56) [CH2][CH]C[CH2] 55.10
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.08 83.84 20.96 29.89 45.99 54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)
C4H8(57) C4H8(57) [CH2]C[CH]C 56.11
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.36 89.16 27.17 39.75 59.10 69.61
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl) + radical(RCCJ)
C5H10(58) C5H10(58) [CH2]CC([CH2])C 70.13
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.15 93.03 26.18 37.79 57.99 68.34
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ)
C5H10(59) C5H10(59) [CH2]C[CH]CC 70.13
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.23 98.58 32.64 47.97 71.54 83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl) + radical(RCCJ)
C6H12(60) C6H12(60) [CH2]CC([CH2])CC 84.16
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.22 102.45 31.58 46.05 70.37 82.52
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJCC)
C6H12(61) C6H12(61) [CH2]C[CH]CCC 84.16
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.97 92.45 31.49 47.38 71.63 83.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H12(62) C6H12(62) C=CCCCC 84.16
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.03 95.86 30.73 45.48 67.95 78.47
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)
C6H11(63) C6H11(63) [CH2]CCCC=C 83.15
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.22 105.87 30.67 44.16 66.70 77.79
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJCC) + radical(RCCJ)
C6H11(64) C6H11(64) [CH2]C[CH]CC[CH2] 83.15
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.23 102.00 31.90 46.05 67.89 79.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(Isobutyl) + radical(RCCJ)
C6H11(65) C6H11(65) [CH2]CC([CH2])C[CH2] 83.15
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.38 87.05 27.33 44.25 68.73 80.40
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(RCCJ)
C6H11(66) C6H11(66) [CH2]CC1CCC1 83.15
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.30 108.00 38.16 56.17 84.01 98.02
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)
C7H14(67) C7H14(67) [CH2]CC([CH2])CCC 98.19
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.29 111.87 36.94 54.29 82.80 96.68
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ)
C7H14(68) C7H14(68) [CH2]C[CH]CCCC 98.19
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 101.87 36.97 55.61 84.07 97.34
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H14(69) C7H14(69) C=CCCCCC 98.19
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.03 96.90 29.86 43.76 64.15 74.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Isobutyl)
C6H10(70) C6H10(70) [CH2]CC([CH2])C=C 82.14
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.37 100.76 28.87 41.74 63.11 73.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) +
radical(RCCJ)
C6H10(71) C6H10(71) [CH2]C[CH]CC=C 82.14
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.18 89.38 28.72 43.13 64.30 74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C6H10(72) C6H10(72) C=CCCC=C 82.14
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.28 92.15 28.53 41.78 60.85 69.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(73) C6H9(73) [CH]=CCCC=C 81.14
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.47 102.15 28.65 40.48 59.50 69.09
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(RCCJCC) + radical(RCCJ)
C6H9(74) C6H9(74) [CH]=CC[CH]C[CH2] 81.14
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
145.13 98.29 29.67 42.42 60.70 70.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Isobutyl) + radical(RCCJ)
C6H9(75) C6H9(75) [CH]=CC([CH2])C[CH2] 81.14
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.16 105.48 35.10 51.43 76.31 88.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Isobutyl)
C7H12(76) C7H12(76) [CH2]CC([CH2])C=CC 96.17
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.50 109.35 33.93 49.49 75.15 87.56
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)
C7H12(77) C7H12(77) [CH2]C[CH]CC=CC 96.17
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.31 99.35 33.94 50.82 76.41 88.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(78) C7H12(78) C=CCCC=CC 96.17
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.52 115.74 40.86 60.13 89.11 103.35
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Isobutyl)
C8H14(79) C8H14(79) [CH2]CC([CH2])CCC=C 110.20
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.51 119.60 39.67 58.28 87.86 101.95
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)
C8H14(80) C8H14(80) [CH2]C[CH]CCCC=C 110.20
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.71 128.23 39.97 56.80 86.53 101.32
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJ) + radical(RCCJCC) + radical(RCCJCC)
C8H14(81) C8H14(81) [CH2]C[CH]CC[CH]C[CH2] 110.20
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.72 125.74 40.92 58.91 87.57 102.76
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) +
radical(Isobutyl) + radical(RCCJCC)
C8H14(82) C8H14(82) [CH2]C[CH]CC([CH2])C[CH2] 110.20
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.73 120.49 41.93 60.79 88.87 104.04
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
+ radical(Isobutyl) + radical(RCCJ)
C8H14(83) C8H14(83) [CH2]CC([CH2])C([CH2])C[CH2] 110.20
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.27 105.25 37.21 58.90 89.88 104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) +
radical(RCCJ)
C8H14(84) C8H14(84) [CH2]CC1CC(C[CH2])C1 110.20
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.27 105.25 37.21 58.90 89.88 104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) +
radical(RCCJ)
C8H14(85) C8H14(85) [CH2]CC1CCC1C[CH2] 110.20
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.32 108.22 39.67 59.58 89.15 102.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C8H14(86) C8H14(86) C=CCCCCC=C 110.20
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.00 64.58 17.38 26.90 40.11 46.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-
CdsHH) + other(R) + ring(Methylene_cyclopropane)
C4H6(87) C4H6(87) C=C1CC1 54.09
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.97 72.25 17.66 26.89 42.31 50.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(Tertalkyl)
C4H7(88) C4H7(88) C[C]1CC1 55.10
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.47 71.52 17.17 27.37 42.82 50.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(cyclopropane)
C4H7(89) C4H7(89) CC1[CH]C1 55.10
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.96 75.96 17.08 25.05 38.51 46.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(Tertalkyl) + radical(Isobutyl)
C4H6(90) C4H6(90) [CH2][C]1CC1 54.09
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.46 75.23 16.59 25.53 39.04 46.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(Isobutyl) + radical(cyclopropane)
C4H6(91) C4H6(91) [CH2]C1[CH]C1 54.09
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.49 81.57 21.40 29.57 43.05 52.32
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) +
radical(Isobutyl)
C4H7(92) C4H7(92) [CH2]C([CH2])[CH2] 55.10
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.57 67.01 18.53 30.34 47.03 55.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane)
CC1CC1(93) CC1CC1(93) CC1CC1 56.11
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.64 76.43 23.99 38.59 59.40 69.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsHHH) + other(R) + ring(Cyclopropane)
C5H10(94) C5H10(94) CCC1CC1 70.13
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.29 85.85 29.45 46.82 71.77 83.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)
C6H12(95) C6H12(95) CCCC1CC1 84.16
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.71 89.26 28.68 44.93 68.07 79.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) +
radical(RCCJ)
C6H11(96) C6H11(96) [CH2]CCC1CC1 83.15
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.22 95.27 34.91 55.06 84.15 98.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane)
C7H14(97) C7H14(97) CCCCC1CC1 98.19
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.86 84.16 26.68 42.56 64.47 75.09
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclopropane)
C6H10(98) C6H10(98) C=CCC1CC1 82.14
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.96 85.55 26.49 41.22 61.01 70.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclopropane) + radical(Cds_P)
C6H9(99) C6H9(99) [CH]=CCC1CC1 81.14
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.99 92.75 31.89 50.26 76.51 89.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) +
group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)
C7H12(100) C7H12(100) CC=CCC1CC1 96.17
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.60 109.13 38.75 59.63 89.12 104.20
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ) +
radical(Isobutyl)
C8H14(101) C8H14(101) [CH2]CC([CH2])CC1CC1 110.20
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.19 113.00 37.83 57.54 88.26 102.73
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ) +
radical(RCCJCC)
C8H14(102) C8H14(102) [CH2]C[CH]CCC1CC1 110.20
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.00 103.00 37.61 59.03 89.23 103.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)
C8H14(103) C8H14(103) C=CCCCC1CC1 110.20
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.68 95.02 35.57 58.46 89.43 104.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclopropane) + ring(Cyclopropane)
C8H14(104) C8H14(104) C1CC1CCC1CC1 110.20
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.37 74.58 20.66 30.34 46.45 54.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet)
C4H6(105) C4H6(105) [CH]C=CC 54.09
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.78 68.69 19.28 26.97 37.20 43.20
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(C=CJC=C)
C4H5(106) C4H5(106) C=[C]C=C 53.08
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.97 84.06 25.16 37.42 55.47 65.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C5H9(107) C5H9(107) [CH2]C(C)C=C 69.12
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.12 80.44 25.19 37.83 56.29 65.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C5H9(108) C5H9(108) C=C[CH]CC 69.12
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.04 93.48 30.63 45.66 67.85 79.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C6H11(109) C6H11(109) [CH2]C(C=C)CC 83.15
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.19 89.86 30.65 46.06 68.69 79.45
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H11(110) C6H11(110) C=C[CH]CCC 83.15
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.18 93.28 29.88 44.16 65.00 74.78
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Allyl_P)
C6H10(111) C6H10(111) [CH2]CC[CH]C=C 82.14
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.03 75.59 24.46 41.19 65.46 76.85
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + ring(Cyclohexene)
C6H10(112) C6H10(112) C1=CCCCC1 82.14
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 81.95 25.33 41.92 65.12 76.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group
(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclobutane)
C6H10(113) C6H10(113) C=CC1CCC1 82.14
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.11 102.90 36.10 53.89 80.26 93.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(114) C7H13(114) [CH2]C(C=C)CCC 97.18
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.26 99.28 36.13 54.29 81.12 93.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H13(115) C7H13(115) [CH2]C=CCCCC 97.18
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.40 90.07 29.30 41.73 60.69 70.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C6H9(116) C6H9(116) [CH2]C(C=C)C=C 81.14
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.64 88.19 27.87 41.79 61.31 70.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H9(117) C6H9(117) C=C[CH]CC=C 81.14
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.73 89.58 27.68 40.45 57.85 65.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_P)
C6H8(118) C6H8(118) [CH]=CC[CH]C=C 80.13
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
126.49 91.46 29.06 40.45 57.10 66.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Cds_P)
C6H8(119) C6H8(119) [CH]=CC([CH2])C=C 80.13
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.30 76.29 22.65 37.26 57.84 67.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + ring(1,4-Cyclohexadiene)
C6H8(120) C6H8(120) C1=CCC=CC1 80.13
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.53 98.66 34.44 49.52 72.60 84.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C7H11(121) C7H11(121) [CH2]C(C=C)C=CC 95.16
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.77 96.78 33.08 49.49 73.40 84.46
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(122) C7H11(122) C=C[CH]CC=CC 95.16
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.33 110.63 38.79 57.86 85.34 99.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C8H13(123) C8H13(123) [CH2]C(C=C)CCC=C 109.19
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.48 107.01 38.82 58.26 86.20 98.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P)
C8H13(124) C8H13(124) C=C[CH]CCCC=C 109.19
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.67 117.02 38.88 56.92 84.98 98.24
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(RCCJCC) + radical(RCCJ)
C8H13(125) C8H13(125) [CH2]C=CCC[CH]C[CH2] 109.19
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
122.52 120.64 38.90 56.53 84.08 98.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC) + radical(RCCJ) + radical(Isobutyl)
C8H13(126) C8H13(126) [CH2]C[CH]CC([CH2])C=C 109.19
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.88 113.15 39.97 58.84 86.11 99.66
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Isobutyl) + radical(Allyl_P)
C8H13(127) C8H13(127) [CH2]C=CCC([CH2])C[CH2] 109.19
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.53 116.77 39.94 58.45 85.22 99.84
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)
C8H13(128) C8H13(128) [CH2]CC([CH2])C([CH2])C=C 109.19
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.87 95.16 34.34 55.84 86.60 100.90
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
+ radical(RCCJ)
C8H13(129) C8H13(129) [CH2]CC1CC=CCC1 109.19
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.68 101.52 35.21 56.57 86.26 100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(RCCJ)
C8H13(130) C8H13(130) [CH2]CC1CC(C=C)C1 109.19
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.68 101.52 35.21 56.57 86.26 100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(RCCJ)
C8H13(131) C8H13(131) [CH2]CC1CCC1C=C 109.19
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.01 104.03 36.75 57.30 85.51 99.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) +
radical(Isobutyl)
C8H13(132) C8H13(132) [CH2]C(C=C)CC1CC1 109.19
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.16 100.41 36.77 57.70 86.32 99.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group
(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) +
radical(Allyl_P)
C8H13(133) C8H13(133) C=C[CH]CCC1CC1 109.19
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.63 103.05 37.98 56.93 83.26 95.30
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P) + radical(Allyl_P)
C8H12(134) C8H12(134) [CH2]C=CCCC=C[CH2] 108.18
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.48 108.05 37.95 56.53 82.41 95.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Isobutyl)
C8H12(135) C8H12(135) [CH2]C(C=C)C[CH]C=C 108.18
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.33 110.29 37.93 56.14 81.58 95.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)
C8H12(136) C8H12(136) [CH2]C(C=C)C([CH2])C=C 108.18
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.27 90.06 32.34 53.51 82.98 96.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group
(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclohexene)
C8H12(137) C8H12(137) C=CC1CC=CCC1 108.18
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.08 95.04 33.21 54.24 82.64 96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) +
group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R)
+ group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C8H12(138) C8H12(138) C=CC1CC(C=C)C1 108.18
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.08 95.04 33.21 54.24 82.64 96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) +
group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R)
+ group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C8H12(139) C8H12(139) C=CC1CCC1C=C 108.18
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.85 69.81 19.32 27.38 39.98 46.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)
C4H6(140) C4H6(140) C=C=CC 54.09
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.77 72.45 19.72 27.63 40.09 46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Cds_S)
C4H6(141) C4H6(141) C=[C][CH]C 54.09
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.68 74.20 20.31 28.46 42.61 49.60
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S)
C4H7(142) C4H7(142) C[C]=CC 55.10
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.77 72.45 19.72 27.63 40.09 46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Cds_S)
C4H6(143) C4H6(143) [CH2]C=[C]C 54.09
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.43 84.18 20.04 28.47 45.08 54.39
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC)
C4H8(144) C4H8(144) C[CH][CH]C 56.11
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.08 83.84 20.96 29.89 45.99 54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC)
C4H8(145) C4H8(145) [CH2][CH]CC 56.11
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.71 90.19 26.42 38.67 58.64 69.00
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(Isobutyl)
C5H10(146) C5H10(146) [CH2]C(C)[CH]C 70.13
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.50 94.74 25.23 36.36 57.12 68.35
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC)
C5H10(147) C5H10(147) C[CH][CH]CC 70.13
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.03 80.34 25.75 39.27 59.27 69.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C5H10(148) C5H10(148) C=CC(C)C 70.13
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.71 89.89 26.24 38.63 58.75 68.15
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(Cs_S)
C5H10(149) C5H10(149) [CH2][CH]C(C)C 70.13
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.58 99.61 31.96 46.89 71.05 83.31
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(Isobutyl)
C6H12(150) C6H12(150) [CH2]C([CH]C)CC 84.16
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.57 104.16 30.62 44.63 69.49 82.53
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC)
C6H12(151) C6H12(151) C[CH][CH]CCC 84.16
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.96 89.76 31.22 47.50 71.66 83.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C6H12(152) C6H12(152) C=CC(C)CC 84.16
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.58 99.31 31.73 46.86 71.16 82.37
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(Cs_S)
C6H12(153) C6H12(153) [CH2][CH]C(C)CC 84.16
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.04 93.18 30.45 45.60 67.97 78.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ)
C6H11(154) C6H11(154) [CH2]CC(C)C=C 83.15
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.57 107.58 30.02 42.61 65.81 77.81
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC) + radical(RCCJ)
C6H11(155) C6H11(155) [CH2]CC[CH][CH]C 83.15
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.58 103.02 31.09 45.04 67.31 78.58
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(RCCJ) + radical(Isobutyl)
C6H11(156) C6H11(156) [CH2]CC([CH2])[CH]C 83.15
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.73 88.08 26.56 43.19 68.21 79.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(Cs_S)
C6H11(157) C6H11(157) C[CH]C1CCC1 83.15
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.09 95.03 30.49 44.95 67.65 78.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)
C6H11(158) C6H11(158) [CH2]CCC=CC 83.15
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.58 102.72 30.94 45.00 67.35 77.84
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(RCCJ) + radical(RCCJ)
C6H11(159) C6H11(159) [CH2][CH]C(C)C[CH2] 83.15
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.14 84.67 27.25 44.37 68.75 81.51
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl)
C6H11(160) C6H11(160) [CH2]C1CCC1C 83.15
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.65 109.03 37.36 55.16 83.43 97.48
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S)
C7H14(161) C7H14(161) [CH2]C([CH]C)CCC 98.19
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.64 113.58 36.00 52.88 81.89 96.70
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJC)
C7H14(162) C7H14(162) C[CH][CH]CCCC 98.19
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.89 99.18 36.69 55.73 84.08 97.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C7H14(163) C7H14(163) C=CC(C)CCC 98.19
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.65 108.73 37.21 55.13 83.47 96.75
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ)
C7H14(164) C7H14(164) [CH2][CH]C(C)CCC 98.19
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.84 101.03 36.73 55.07 83.77 97.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R)
C7H14(165) C7H14(165) CC=CCCCC 98.19
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.38 97.92 29.11 42.69 63.68 74.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S)
C6H10(166) C6H10(166) [CH2]C([CH]C)C=C 82.14
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.72 102.48 27.91 40.32 62.23 73.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(RCCJCC)
C6H10(167) C6H10(167) C=CC[CH][CH]C 82.14
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.40 86.36 29.88 43.58 64.49 74.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(168) C6H10(168) C=CC(C)C=C 82.14
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.38 97.62 28.93 42.64 63.81 73.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cs_S)
C6H10(169) C6H10(169) [CH2][CH]C(C)C=C 82.14
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.54 89.95 28.45 42.59 63.92 73.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(170) C6H10(170) C=CCC=CC 82.14
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.50 87.75 29.68 42.26 61.00 69.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(171) C6H9(171) [CH]=CC(C)C=C 81.14
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
141.82 103.87 27.54 38.99 58.82 68.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) +
radical(RCCJC) + radical(Cds_P)
C6H9(172) C6H9(172) [CH]=CC[CH][CH]C 81.14
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.48 99.31 28.94 41.33 60.27 69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cs_S) + radical(Isobutyl)
C6H9(173) C6H9(173) [CH]=CC([CH2])[CH]C 81.14
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.64 91.34 28.27 41.24 60.48 69.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(174) C6H9(174) [CH]=CCC=CC 81.14
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.48 99.01 28.78 41.29 60.34 69.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_P) + radical(Cs_S)
C6H9(175) C6H9(175) [CH]=CC(C)[CH][CH2] 81.14
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.51 106.51 34.35 50.38 75.77 88.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(Isobutyl)
C7H12(176) C7H12(176) [CH2]C([CH]C)C=CC 96.17
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.85 111.06 32.99 48.09 74.23 87.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)
C7H12(177) C7H12(177) C[CH][CH]CC=CC 96.17
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.53 94.94 35.08 51.32 76.50 88.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(178) C7H12(178) C=CC(C)C=CC 96.17
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.51 106.21 34.21 50.36 75.80 87.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(RCCJ)
C7H12(179) C7H12(179) [CH2][CH]C(C)C=CC 96.17
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.67 97.16 33.69 50.28 76.04 87.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R)
C7H12(180) C7H12(180) CC=CCC=CC 96.17
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.53 113.05 40.53 60.29 89.05 103.65
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ)
C8H14(181) C8H14(181) [CH2]CC([CH2])C(C)C=C 110.20
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.52 116.92 39.50 58.31 88.03 102.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC) + radical(RCCJ)
C8H14(182) C8H14(182) [CH2]C[CH]CC(C)C=C 110.20
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.87 116.76 40.05 59.12 88.53 102.79
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S)
C8H14(183) C8H14(183) [CH2]C([CH]C)CCC=C 110.20
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.86 121.32 38.64 56.79 87.09 101.99
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)
C8H14(184) C8H14(184) C=CCCC[CH][CH]C 110.20
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.06 131.32 38.40 55.57 85.74 101.11
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJC)
C8H14(185) C8H14(185) [CH2]C[CH]CC[CH][CH]C 110.20
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.07 126.76 40.25 57.78 87.03 102.21
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) +
radical(Isobutyl) + radical(Cs_S) + radical(RCCJ)
C8H14(186) C8H14(186) [CH2]C[CH]CC([CH2])[CH]C 110.20
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.07 127.45 40.09 57.33 86.86 102.71
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC) +
radical(Isobutyl) + radical(RCCJCC)
C8H14(187) C8H14(187) [CH2]CC([CH2])C[CH][CH]C 110.20
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.08 122.89 41.13 59.79 88.27 103.47
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
+ radical(RCCJ) + radical(Isobutyl)
C8H14(188) C8H14(188) [CH2]CC([CH2])C([CH2])[CH]C 110.20
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.62 107.65 36.45 57.84 89.38 103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(RCCJ)
C8H14(189) C8H14(189) [CH2]CC1CC([CH]C)C1 110.20
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.62 107.65 36.45 57.84 89.38 103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(RCCJ)
C8H14(190) C8H14(190) [CH2]CC1CCC1[CH]C 110.20
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.33 106.92 39.38 59.70 89.16 102.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C8H14(191) C8H14(191) C=CCCC(C)C=C 110.20
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.78 114.90 40.56 59.64 88.71 103.10
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Isobutyl) + radical(RCCJ)
C8H14(192) C8H14(192) [CH2]CC([CH2])CC=CC 110.20
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.57 118.77 39.36 57.79 87.47 101.69
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC) + radical(RCCJ)
C8H14(193) C8H14(193) [CH2]C[CH]CCC=CC 110.20
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.87 116.46 39.90 59.08 88.59 102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ)
C8H14(194) C8H14(194) [CH2][CH]C(C)CCC=C 110.20
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.07 126.46 40.05 57.78 87.04 101.42
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) +
radical(Cs_S) + radical(RCCJCC)
C8H14(195) C8H14(195) [CH2][CH]C(C)C[CH]C[CH2] 110.20
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.08 122.59 40.92 59.75 88.37 102.61
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) +
radical(Isobutyl) + radical(Cs_S)
C8H14(196) C8H14(196) [CH2][CH]C(C)C([CH2])C[CH2] 110.20
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.38 108.77 39.43 59.04 88.85 102.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C8H14(197) C8H14(197) C=CCCCC=CC 110.20
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.03 104.24 37.13 59.02 89.88 105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) +
radical(RCCJ)
C8H14(198) C8H14(198) [CH2]CC1CC(C)C1[CH2] 110.20
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.03 104.24 37.13 59.02 89.88 105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) +
radical(Isobutyl)
C8H14(199) C8H14(199) [CH2]CC1CC([CH2])C1C 110.20
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.95 110.16 37.99 58.56 88.62 103.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Cs_S) +
radical(Isobutyl)
C8H14(200) C8H14(200) [CH2]C([CH]C)CC1CC1 110.20
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.54 114.72 37.01 56.03 87.55 102.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJCC) +
radical(RCCJC)
C8H14(201) C8H14(201) C[CH][CH]CCC1CC1 110.20
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.01 100.32 37.34 59.14 89.30 103.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)
C8H14(202) C8H14(202) C=CC(C)CC1CC1 110.20
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.95 109.86 37.81 58.51 88.73 102.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Cs_S) +
radical(RCCJ)
C8H14(203) C8H14(203) [CH2][CH]C(C)CC1CC1 110.20
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.06 102.17 37.35 58.50 88.90 103.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group
(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)
C8H14(204) C8H14(204) CC=CCCC1CC1 110.20
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.34 107.95 38.52 57.97 85.38 99.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C8H13(205) C8H13(205) [CH2]C(C=C)C(C)C=C 109.19
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.49 104.33 38.54 58.37 86.22 99.28
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C8H13(206) C8H13(206) [CH2]C=CCC(C)C=C 109.19
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.02 118.73 38.05 55.53 83.96 98.36
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC) + radical(RCCJC) + radical(Allyl_P)
C8H13(207) C8H13(207) C=C[CH]CC[CH][CH]C 109.19
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.23 114.17 39.26 57.75 85.67 99.07
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P) + radical(Cs_S) + radical(Isobutyl)
C8H13(208) C8H13(208) [CH2]C=CCC([CH2])[CH]C 109.19
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.87 122.35 38.15 55.01 83.24 98.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Isobutyl)
C8H13(209) C8H13(209) [CH2]C(C=C)C[CH][CH]C 109.19
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.88 117.79 39.21 57.34 84.84 99.21
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Cs_S)
C8H13(210) C8H13(210) [CH2]C([CH]C)C([CH2])C=C 109.19
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.22 96.19 33.58 54.78 86.09 100.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
+ radical(Cs_S)
C8H13(211) C8H13(211) C[CH]C1CC=CCC1 109.19
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.03 102.55 34.45 55.51 85.74 99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Cs_S)
C8H13(212) C8H13(212) C=CC1CC([CH]C)C1 109.19
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.03 102.55 34.45 55.51 85.74 99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Cs_S)
C8H13(213) C8H13(213) C=CC1CCC1[CH]C 109.19
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.39 109.80 38.55 57.31 85.04 98.90
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C8H13(214) C8H13(214) [CH2]C(C=C)CC=CC 109.19
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.54 106.18 38.57 57.72 85.90 98.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P)
C8H13(215) C8H13(215) C=C[CH]CCC=CC 109.19
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.23 113.87 39.10 57.71 85.73 98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Allyl_P) + radical(Cs_S)
C8H13(216) C8H13(216) [CH2][CH]C(C)CC=C[CH2] 109.19
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.88 117.49 39.04 57.30 84.93 98.38
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S) + radical(RCCJ)
C8H13(217) C8H13(217) [CH2][CH]C(C)C([CH2])C=C 109.19
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.63 92.78 34.26 55.96 86.61 102.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
+ radical(Isobutyl)
C8H13(218) C8H13(218) [CH2]C1CC=CCC1C 109.19
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.44 99.14 35.13 56.69 86.27 101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl)
C8H13(219) C8H13(219) [CH2]C1C(C)CC1C=C 109.19
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.44 99.14 35.13 56.69 86.27 101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl)
C8H13(220) C8H13(220) [CH2]C1CC(C=C)C1C 109.19
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.88 114.08 39.79 59.21 88.62 103.03
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S)
C8H14(221) C8H14(221) [CH2]C([CH]C)C(C)C=C 110.20
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.87 118.63 38.51 56.85 87.21 102.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC) + radical(RCCJCC)
C8H14(222) C8H14(222) C=CC(C)C[CH][CH]C 110.20
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.41 131.66 38.28 53.75 85.06 101.26
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC) + radical(RCCJCC) + radical(RCCJC)
C8H14(223) C8H14(223) C[CH][CH]CC[CH][CH]C 110.20
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.42 128.48 39.32 56.27 86.31 102.12
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJC) +
radical(Isobutyl) + radical(RCCJCC)
C8H14(224) C8H14(224) [CH2]C([CH]C)C[CH][CH]C 110.20
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.43 122.54 40.33 58.79 87.66 102.91
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S)
+ radical(Cs_S) + radical(Isobutyl)
C8H14(225) C8H14(225) [CH2]C([CH]C)C([CH2])[CH]C 110.20
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.97 108.67 35.69 56.78 88.89 103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(Cs_S)
C8H14(226) C8H14(226) C[CH]C1CC([CH]C)C1 110.20
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.97 108.67 35.69 56.78 88.89 103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(Cs_S)
C8H14(227) C8H14(227) C[CH]C1CCC1[CH]C 110.20
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.34 102.86 39.10 59.82 89.19 103.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C8H14(228) C8H14(228) C=CC(C)C(C)C=C 110.20
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.13 115.93 39.75 58.63 88.14 102.53
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(Isobutyl)
C8H14(229) C8H14(229) [CH2]C([CH]C)CC=CC 110.20
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.92 120.48 38.35 56.32 86.67 101.74
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC) + radical(RCCJCC)
C8H14(230) C8H14(230) C[CH][CH]CCC=CC 110.20
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.88 113.78 39.61 59.16 88.73 102.18
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ)
C8H14(231) C8H14(231) [CH2][CH]C(C)C(C)C=C 110.20
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.42 128.18 38.65 56.39 86.43 101.18
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJCC) +
radical(RCCJ) + radical(RCCJC)
C8H14(232) C8H14(232) [CH2][CH]C(C)C[CH][CH]C 110.20
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.43 123.62 40.11 58.75 87.79 102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
+ radical(Cs_S) + radical(RCCJ)
C8H14(233) C8H14(233) [CH2][CH]C(C)C([CH2])[CH]C 110.20
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.39 106.08 39.13 59.16 88.85 102.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C8H14(234) C8H14(234) C=CC(C)CC=CC 110.20
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.38 105.27 36.37 57.96 89.37 104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(Isobutyl)
C8H14(235) C8H14(235) [CH2]C1C(C)CC1[CH]C 110.20
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.38 105.27 36.37 57.96 89.37 104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(Isobutyl)
C8H14(236) C8H14(236) [CH2]C1CC([CH]C)C1C 110.20
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.13 115.63 39.59 58.59 88.20 101.78
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cs_S)
C8H14(237) C8H14(237) [CH2][CH]C(C)CC=CC 110.20
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.43 121.94 39.91 58.68 87.93 101.22
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) +
radical(Cs_S) + radical(Cs_S)
C8H14(238) C8H14(238) [CH2][CH]C(C)C(C)[CH][CH2] 110.20
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.44 106.56 39.20 58.51 88.52 102.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C8H14(239) C8H14(239) CC=CCCC=CC 110.20
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.50 76.33 22.47 33.41 50.42 60.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)
C4H9(240) C4H9(240) [CH2]C(C)C 57.11
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.09 80.42 21.72 31.77 49.74 58.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)
C4H9(241) C4H9(241) C[CH]CC 57.11
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.37 85.75 27.94 41.65 62.80 74.27
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl)
C5H11(242) C5H11(242) [CH2]C(C)CC 71.14
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.16 89.84 27.21 40.01 62.11 73.14
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC)
C5H11(243) C5H11(243) C[CH]CCC 71.14
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.15 93.26 26.41 38.17 58.29 68.61
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJ)
C5H10(244) C5H10(244) [CH2]CC[CH]C 70.13
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.69 74.22 22.63 37.91 60.07 70.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsHHH) + other(R) + ring(Cyclobutane)
C5H10(245) C5H10(245) CC1CCC1 70.13
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.44 95.17 33.41 49.87 75.22 88.48
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)
C6H13(246) C6H13(246) [CH2]C(C)CCC 85.17
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.23 99.26 32.68 48.29 74.41 87.52
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC)
C6H13(247) C6H13(247) C[CH]CCCC 85.17
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.31 88.16 24.42 35.73 54.83 64.23
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJC)
C5H9(248) C5H9(248) C=CC[CH]C 69.12
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.40 89.55 24.24 34.42 51.29 59.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJC) + radical(Cds_P)
C5H8(249) C5H8(249) [CH]=CC[CH]C 68.12
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.06 85.45 24.98 36.09 52.01 60.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cds_P)
C5H8(250) C5H8(250) [CH]=CC([CH2])C 68.12
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.10 92.65 30.38 45.12 67.53 79.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C6H11(251) C6H11(251) [CH2]C(C)C=CC 83.15
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.44 96.74 29.65 43.48 66.78 78.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C6H11(252) C6H11(252) C[CH]CC=CC 83.15
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.66 102.90 36.10 53.84 80.30 93.82
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(253) C7H13(253) [CH2]C(C)CCC=C 97.18
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.45 107.00 35.36 52.24 79.53 92.82
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C7H13(254) C7H13(254) C=CCCC[CH]C 97.18
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.64 117.00 35.10 50.99 78.21 91.96
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJ) + radical(RCCJCC)
C7H13(255) C7H13(255) [CH2]C[CH]CC[CH]C 97.18
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.85 112.90 36.21 52.54 78.97 93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)
+ radical(RCCJCC)
C7H13(256) C7H13(256) [CH2]C[CH]CC([CH2])C 97.18
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.65 113.13 36.40 52.92 79.30 93.39
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) +
radical(Isobutyl)
C7H13(257) C7H13(257) [CH2]CC([CH2])C[CH]C 97.18
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.86 109.03 37.25 54.43 80.18 94.49
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
+ radical(Isobutyl)
C7H13(258) C7H13(258) [CH2]CC([CH2])C([CH2])C 97.18
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.21 93.79 32.52 52.56 81.20 94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(RCCJ)
C7H13(259) C7H13(259) [CH2]CC1CC(C)C1 97.18
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.21 93.79 32.52 52.56 81.20 94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(RCCJ)
C7H13(260) C7H13(260) [CH2]CC1CCC1C 97.18
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.54 96.30 34.06 53.29 80.45 94.64
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane) + radical(Isobutyl)
C7H13(261) C7H13(261) [CH2]C(C)CC1CC1 97.18
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.13 100.40 33.30 51.64 79.73 93.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane) + radical(RCCJC)
C7H13(262) C7H13(262) C[CH]CCC1CC1 97.18
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.60 104.41 34.57 50.87 76.68 89.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Allyl_P)
C7H12(263) C7H12(263) C=C[CH]CC[CH]C 96.17
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.01 100.31 35.26 52.52 77.36 90.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P)
C7H12(264) C7H12(264) [CH2]C=CCC([CH2])C 96.17
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.45 108.03 34.49 50.46 75.88 89.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC) + radical(Isobutyl)
C7H12(265) C7H12(265) [CH2]C(C=C)C[CH]C 96.17
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.66 103.93 35.24 52.13 76.53 90.30
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl)
C7H12(266) C7H12(266) [CH2]C(C)C([CH2])C=C 96.17
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.20 82.33 29.65 49.49 77.93 91.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R)
+ group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
C7H12(267) C7H12(267) CC1CC=CCC1 96.17
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.61 88.69 30.52 50.23 77.59 90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C7H12(268) C7H12(268) C=CC1CC(C)C1 96.17
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.61 88.69 30.52 50.23 77.59 90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C7H12(269) C7H12(269) C=CC1CCC1C 96.17
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.67 100.22 35.83 53.96 80.33 94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(270) C7H13(270) [CH2]C(C)C(C)C=C 97.18
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.46 104.31 35.10 52.30 79.72 92.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC)
C7H13(271) C7H13(271) C=CC(C)C[CH]C 97.18
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.99 118.71 34.63 49.34 77.41 92.01
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJC) + radical(RCCJCC)
C7H13(272) C7H13(272) C[CH][CH]CC[CH]C 97.18
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.20 114.62 35.40 50.98 78.22 93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC) +
radical(Isobutyl)
C7H13(273) C7H13(273) [CH2]C(C)C[CH][CH]C 97.18
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.00 114.16 35.60 51.92 78.69 92.83
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S)
+ radical(RCCJC)
C7H13(274) C7H13(274) [CH2]C([CH]C)C[CH]C 97.18
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.21 110.06 36.50 53.35 79.75 93.87
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S)
+ radical(Isobutyl)
C7H13(275) C7H13(275) [CH2]C(C)C([CH2])[CH]C 97.18
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.56 94.81 31.76 51.50 80.69 94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Cs_S)
C7H13(276) C7H13(276) C[CH]C1CC(C)C1 97.18
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.56 94.81 31.76 51.50 80.69 94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Cs_S)
C7H13(277) C7H13(277) C[CH]C1CCC1C 97.18
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.92 102.07 35.86 53.30 80.00 93.55
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C7H13(278) C7H13(278) [CH2]C(C)CC=CC 97.18
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.51 106.16 35.06 51.75 79.14 92.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C7H13(279) C7H13(279) C[CH]CCC=CC 97.18
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.00 113.86 35.35 51.82 78.90 92.02
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ) +
radical(RCCJC)
C7H13(280) C7H13(280) [CH2][CH]C(C)C[CH]C 97.18
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.21 109.76 36.33 53.31 79.84 93.06
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) +
radical(Isobutyl)
C7H13(281) C7H13(281) [CH2][CH]C(C)C([CH2])C 97.18
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.97 91.41 32.44 52.68 81.22 96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl)
C7H13(282) C7H13(282) [CH2]C1C(C)CC1C 97.18
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.97 91.41 32.44 52.68 81.22 96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl)
C7H13(283) C7H13(283) [CH2]C1CC(C)C1C 97.18
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.57 103.02 30.85 45.01 69.79 82.81
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJC)
C6H12(284) C6H12(284) C[CH]CC[CH]C 84.16
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.78 100.30 31.78 46.47 70.80 83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJC)
C6H12(285) C6H12(285) [CH2]C(C)C[CH]C 84.16
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.99 94.82 32.55 48.11 71.47 84.95
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl)
C6H12(286) C6H12(286) [CH2]C(C)C([CH2])C 84.16
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.86 79.58 27.83 46.21 72.54 85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)
C6H12(287) C6H12(287) CC1CC(C)C1 84.16
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.86 79.58 27.83 46.21 72.54 85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)
C6H12(288) C6H12(288) CC1CCC1C 84.16
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.50 70.43 23.06 35.25 54.22 63.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R)
C4H10(289) C4H10(289) CC(C)C 58.12
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.63 82.03 28.53 43.49 66.61 78.09
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
C5H12(290) C5H12(290) CCC(C)C 72.15
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.37 85.45 27.76 41.59 62.92 73.42
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ)
C5H11(291) C5H11(291) [CH2]CC(C)C 71.14
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.56 91.45 34.00 51.72 79.03 92.29
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
C6H14(292) C6H14(292) CCCC(C)C 86.18
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.07 81.73 25.56 37.93 55.81 64.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C5H9(293) C5H9(293) [CH]=CC(C)C 69.12
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 88.93 30.97 46.96 71.34 83.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C6H12(294) C6H12(294) CC=CC(C)C 84.16
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.86 105.32 37.84 56.27 84.01 98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
C7H14(295) C7H14(295) [CH2]CC([CH2])C(C)C 98.19
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.85 109.19 36.79 54.31 82.94 96.97
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJCC)
C7H14(296) C7H14(296) [CH2]C[CH]CC(C)C 98.19
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.34 99.18 36.69 55.69 84.11 97.63
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C7H14(297) C7H14(297) C=CCCC(C)C 98.19
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.46 92.58 34.65 55.13 84.25 98.46
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane)
C7H14(298) C7H14(298) CC(C)CC1CC1 98.19
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.67 100.22 35.83 53.96 80.33 94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(299) C7H13(299) [CH2]C(C=C)C(C)C 97.18
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.02 96.60 35.85 54.36 81.17 93.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H13(300) C7H13(300) C=C[CH]CC(C)C 97.18
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.21 106.34 37.11 55.19 83.58 97.68
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
C7H14(301) C7H14(301) [CH2]C([CH]C)C(C)C 98.19
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.20 110.90 35.84 52.89 82.04 96.99
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJCC)
C7H14(302) C7H14(302) C[CH][CH]CC(C)C 98.19
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.33 96.50 36.41 55.80 84.14 97.92
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C7H14(303) C7H14(303) C=CC(C)C(C)C 98.19
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.21 106.04 36.92 55.15 83.67 96.84
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S)
C7H14(304) C7H14(304) [CH2][CH]C(C)C(C)C 98.19
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.08 98.35 36.44 55.15 83.81 97.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R)
C7H14(305) C7H14(305) CC=CCC(C)C 98.19
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.00 92.48 33.14 49.95 75.28 88.76
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)
C6H13(306) C6H13(306) [CH2]C(C)C(C)C 85.17
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.79 96.58 32.41 48.29 74.65 87.60
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)
C6H13(307) C6H13(307) C[CH]CC(C)C 85.17
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.00 87.39 33.72 51.79 79.09 92.57
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)
C6H14(308) C6H14(308) CC(C)C(C)C 86.18
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.58 59.57 13.76 18.09 24.25 27.47
Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
radical(Propargyl)
C3H3(309) C3H3(309) C#C[CH2] 39.06
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.88 61.39 13.97 17.48 23.79 28.80
Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
radical(Acetyl)
C3H3(310) C3H3(310) [C]#CC 39.06
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.30 72.75 21.37 29.85 43.47 50.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C4H7(311) C4H7(311) [CH]=C(C)C 55.10
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.54 82.55 26.47 38.14 55.91 64.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C5H9(312) C5H9(312) [CH]=C(C)CC 69.12
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.92 84.00 25.44 36.71 55.14 63.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C5H9(313) C5H9(313) C[C]=CCC 69.12
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.91 87.42 24.63 34.85 51.35 59.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_S)
C5H8(314) C5H8(314) [CH2]CC=[C]C 68.12
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.53 85.97 25.72 36.24 52.21 59.81
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(RCCJ)
C5H8(315) C5H8(315) [CH]=C(C)C[CH2] 68.12
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.61 91.97 31.98 46.36 68.33 78.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H11(316) C6H11(316) [CH]=C(C)CCC 83.15
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.99 93.42 30.90 44.98 67.46 78.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H11(317) C6H11(317) C[C]=CCCC 83.15
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.08 76.62 25.06 35.61 49.22 56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H7(318) C5H7(318) [CH]=C(C)C=C 67.11
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.11 78.38 24.01 34.18 48.44 55.57
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C5H7(319) C5H7(319) C=CC=[C]C 67.11
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.20 79.77 23.82 32.83 44.99 51.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P)
C5H6(320) C5H6(320) [CH]=CC=[C]C 66.10
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.17 78.01 24.87 34.27 45.76 51.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_P)
C5H6(321) C5H6(321) [CH]=CC(=[CH])C 66.10
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.21 85.20 30.28 43.30 61.30 70.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(322) C6H9(322) [CH]=C(C)C=CC 81.14
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.24 86.96 29.28 41.84 60.60 69.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(323) C6H9(323) C[C]=CC=CC 81.14
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.83 99.71 34.68 50.32 73.43 84.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C7H11(324) C7H11(324) [CH]=C(C)CCC=C 95.16
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.21 101.16 33.59 48.94 72.58 83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(325) C7H11(325) C=CCCC=[C]C 95.16
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.40 111.16 33.70 47.59 71.14 82.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(RCCJCC)
C7H11(326) C7H11(326) [CH2]C[CH]CC=[C]C 95.16
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.02 109.71 34.80 49.03 71.94 83.43
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) +
radical(RCCJCC)
C7H11(327) C7H11(327) [CH]=C(C)C[CH]C[CH2] 95.16
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.06 107.29 34.66 49.63 72.32 84.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Isobutyl) + radical(Cds_S)
C7H11(328) C7H11(328) [CH2]CC([CH2])C=[C]C 95.16
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.68 105.84 35.74 51.01 73.19 84.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cds_P)
C7H11(329) C7H11(329) [CH]=C(C)C([CH2])C[CH2] 95.16
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.51 93.11 32.58 49.79 73.49 84.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) +
group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P)
C7H11(330) C7H11(330) [CH]=C(C)CC1CC1 95.16
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.89 94.56 31.53 48.36 72.72 84.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) +
group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Cds_S)
C7H11(331) C7H11(331) C[C]=CCC1CC1 95.16
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.66 98.59 32.79 47.56 69.67 79.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)
C7H10(332) C7H10(332) [CH2]C=CCC=[C]C 94.15
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.28 97.14 33.78 49.00 70.42 80.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Allyl_P)
C7H10(333) C7H10(333) [CH]=C(C)C[CH]C=C 94.15
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.42 100.47 34.08 47.69 68.63 79.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl)
C7H10(334) C7H10(334) [CH2]C(C=C)C=[C]C 94.15
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.04 99.02 35.13 49.10 69.46 80.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl)
C7H10(335) C7H10(335) [CH]=C(C)C([CH2])C=C 94.15
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 85.22 28.73 45.83 70.32 81.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) +
group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH)
+ other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene)
C7H10(336) C7H10(336) CC1=CCC=CC1 94.15
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.05 95.30 35.68 50.94 73.30 84.12
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C7H11(337) C7H11(337) [CH]=C(C)C(C)C=C 95.16
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.43 96.75 34.60 49.57 72.43 83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(338) C7H11(338) C=CC(C)C=[C]C 95.16
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.75 112.87 32.35 46.25 70.41 82.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Cds_S)
C7H11(339) C7H11(339) C[C]=CC[CH][CH]C 95.16
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.37 111.42 33.91 47.48 71.22 83.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) +
radical(Cds_P)
C7H11(340) C7H11(340) [CH]=C(C)C[CH][CH]C 95.16
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.41 108.32 33.86 48.63 71.72 83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Isobutyl) + radical(Cds_S) + radical(Cs_S)
C7H11(341) C7H11(341) [CH2]C([CH]C)C=[C]C 95.16
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.03 106.87 34.94 50.01 72.59 84.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Cds_P)
C7H11(342) C7H11(342) [CH]=C(C)C([CH2])[CH]C 95.16
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.19 98.89 34.37 49.82 72.99 83.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C7H11(343) C7H11(343) [CH]=C(C)CC=CC 95.16
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.57 100.34 33.27 48.43 72.14 83.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(344) C7H11(344) C[C]=CCC=CC 95.16
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.41 108.02 33.63 48.57 71.88 82.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(Cds_S) + radical(RCCJ)
C7H11(345) C7H11(345) [CH2][CH]C(C)C=[C]C 95.16
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.03 106.57 34.74 49.97 72.70 83.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_P) + radical(Cs_S)
C7H11(346) C7H11(346) [CH]=C(C)C(C)[CH][CH2] 95.16
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.33 98.55 29.04 41.67 62.90 73.50
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(Cds_S)
C6H10(347) C6H10(347) C[C]=CC[CH]C 82.14
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
91.95 97.10 30.21 43.11 63.63 74.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(Cds_P)
C6H10(348) C6H10(348) [CH]=C(C)C[CH]C 82.14
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.99 94.46 30.04 43.19 63.81 74.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Isobutyl)
C6H10(349) C6H10(349) [CH2]C(C)C=[C]C 82.14
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.61 93.01 31.07 44.64 64.52 75.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cds_P)
C6H10(350) C6H10(350) [CH]=C(C)C([CH2])C 82.14
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.62 89.29 31.66 46.49 68.34 78.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C6H11(351) C6H11(351) [CH]=C(C)C(C)C 83.15
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.00 90.74 30.63 45.04 67.62 78.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H11(352) C6H11(352) C[C]=CC(C)C 83.15
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.13 87.40 28.80 40.07 56.56 64.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)
C6H8(353) C6H8(353) C[C]=CC=[C]C 80.13
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
126.10 87.01 29.88 41.45 57.43 65.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Cds_P)
C6H8(354) C6H8(354) [CH]=C(C)C=[C]C 80.13
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
128.07 83.88 30.97 42.83 58.30 65.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C6H8(355) C6H8(355) [CH]=C(C)C(=[CH])C 80.13
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.72 58.47 14.11 19.67 27.91 32.08
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) +
other(R)
C3H4(356) C3H4(356) C=C=C 40.06
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.64 63.86 14.51 19.94 28.01 32.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)
C3H4(357) C3H4(357) [CH2][C]=C 40.06
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.80 69.99 21.54 31.20 46.91 54.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C4H8(358) C4H8(358) C=C(C)C 56.11
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.56 81.16 26.65 39.49 59.34 68.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C5H10(359) C5H10(359) C=C(C)CC 70.13
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.44 84.58 25.88 37.59 55.65 64.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ)
C5H9(360) C5H9(360) [CH2]CC(=C)C 69.12
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.49 90.58 32.13 47.71 71.78 83.19
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H12(361) C6H12(361) C=C(C)CCC 84.16
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.98 75.23 25.25 36.95 52.68 60.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C5H8(362) C5H8(362) C=CC(=C)C 68.12
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.08 76.62 25.06 35.61 49.22 56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H7(363) C5H7(363) [CH]=CC(=C)C 67.11
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.11 83.81 30.46 44.65 64.74 74.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(364) C6H10(364) C=C(C)C=CC 82.14
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.58 104.45 35.99 52.28 76.77 89.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Isobutyl)
C7H12(365) C7H12(365) [CH2]CC([CH2])C(=C)C 96.17
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.92 108.32 34.88 50.44 75.40 87.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)
C7H12(366) C7H12(366) [CH2]C[CH]CC(=C)C 96.17
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.73 98.32 34.82 51.68 76.86 88.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(367) C7H12(367) C=CCCC(=C)C 96.17
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.41 91.72 32.77 51.13 76.95 89.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) +
group(Cds-CdsHH) + other(R) + ring(Cyclopropane)
C7H12(368) C7H12(368) C=C(C)CC1CC1 96.17
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.95 97.63 35.31 50.41 73.00 84.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C7H11(369) C7H11(369) [CH2]C(C=C)C(=C)C 95.16
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.19 95.75 33.96 50.36 73.84 84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(370) C7H11(370) [CH2]C=CCC(=C)C 95.16
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.93 105.48 35.19 51.27 76.19 88.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S)
C7H12(371) C7H12(371) [CH2]C([CH]C)C(=C)C 96.17
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.27 110.03 33.77 48.92 74.76 87.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)
C7H12(372) C7H12(372) C=C(C)C[CH][CH]C 96.17
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.95 93.91 35.92 52.21 76.91 88.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(373) C7H12(373) C=CC(C)C(=C)C 96.17
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.93 105.18 35.02 51.23 76.27 87.85
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ)
C7H12(374) C7H12(374) [CH2][CH]C(C)C(=C)C 96.17
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.09 97.50 34.57 51.14 76.50 88.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(375) C7H12(375) C=C(C)CC=CC 96.17
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.52 91.62 31.25 45.99 67.97 79.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C6H11(376) C6H11(376) [CH2]C(C)C(=C)C 83.15
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.86 95.71 30.47 44.36 67.22 78.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C6H11(377) C6H11(377) C=C(C)C[CH]C 83.15
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.48 87.90 31.84 47.83 71.78 83.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C6H12(378) C6H12(378) C=C(C)C(C)C 84.16
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.98 83.86 31.15 44.17 61.74 70.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(379) C6H9(379) [CH]=C(C)C(=C)C 81.14
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.01 85.62 30.12 42.72 61.02 69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(380) C6H9(380) C=C(C)C=[C]C 81.14
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.88 81.10 31.34 45.52 65.18 74.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(381) C6H10(381) C=C(C)C(=C)C 82.14

Reactions (972)

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Reaction Filter:

Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. C(3) + CH2(2) ethane(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(3.4939e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -105.13
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -94.82
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), ethane(1); C(3), ethane(1); ! Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] ! Multiplied by reaction path degeneracy 8 C(3)+CH2(2)=ethane(1) 3.494e+12 0.189 -0.354
5. CH2(7) + C(3) CH3(4) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.4+5.2+5.6
Arrhenius(A=(3.62866,'m^3/(mol*s)'), n=1.73, Ea=(25.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.96
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -6.45
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C(3), CH3(4); ! Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C(3)=CH3(4)+CH3(4) 3.629e+06 1.730 6.190
7. C2H4(9) + H(6) C2H5(5) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(2.28355e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32
! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C2H5(5); H(6), C2H5(5); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+H(6)=C2H5(5) 2.284e+13 0.062 -0.244
9. CH2(7) + ethane(1) CH3(4) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); ethane(1), C2H5(5); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+ethane(1)=CH3(4)+C2H5(5) 5.700e+03 3.050 3.123
10. CH3(4) + C2H5(5) CCC(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38
! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCC(10); C2H5(5), CCC(10); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C2H5(5)=CCC(10) 3.370e+13 0.000 0.000
12. C2H5(5) + C2H5(5) CCCC(11) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCC(11); C2H5(5), CCCC(11); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C2H5(5)=CCCC(11) 1.150e+13 0.000 0.000
13. CH2(2) + H2(12) C(3) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.1
Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C(3); H2(12), C(3); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Multiplied by reaction path degeneracy 4 CH2(2)+H2(12)=C(3) 2.875e+11 0.444 -1.216
16. CH2(7) + H2(12) CH3(4) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.3+4.7
Arrhenius(A=(0.680846,'m^3/(mol*s)'), n=1.61, Ea=(18.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -5.35
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); H2(12), H(6); ! Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+H2(12)=CH3(4)+H(6) 6.808e+05 1.610 4.377
20. C2H4(9) C2H4(8) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.9+8.9+8.9
Arrhenius(A=(8e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_00] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C2H4(9), C2H4(8); ! Exact match found for rate rule [Y_12_00] ! Multiplied by reaction path degeneracy 8 C2H4(9)=C2H4(8) 8.000e+08 0.000 0.000
22. CH2(7) + C2H5(5) C2H4(8) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -74.74
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -72.46
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H5(5), C2H4(8); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C2H5(5)=C2H4(8)+CH3(4) 9.030e+13 0.000 0.000
25. C2H4(9) + C2H5(5) C2H4(8) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C2H5(5)=C2H4(8)+C2H5(5) 3.336e+13 -0.192 -0.001
27. C2H4(8) + C2H5(5) C4H9(15) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H9(15); C2H4(8), C4H9(15); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C2H5(5)=C4H9(15) 3.980e+03 2.440 5.370
30. C4H8(16) C2H4(8) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -49.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8(16), C2H4(8); C4H8(16), C2H4(8); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H8(16)=C2H4(8)+C2H4(8) 1.000e+13 0.000 0.000
31. C2H4(8) + C2H4(8) C1CCC1(17) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -18.56
S298 (cal/mol*K) = -41.58
G298 (kcal/mol) = -6.17
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C1CCC1(17); C2H4(8), C1CCC1(17); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H4(8)=C1CCC1(17) 5.536e+11 0.000 43.720
33. CH2(2) + C2H5(5) C3H7(14) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.2+7.2
Arrhenius(A=(431291,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -107.47
S298 (cal/mol*K) = -35.78
G298 (kcal/mol) = -96.81
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H7(14); C2H5(5), C3H7(14); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 6 CH2(2)+C2H5(5)=C3H7(14) 4.313e+11 0.444 -1.216
35. C2H4(9) + CH3(4) C3H7(14) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(1.80132e+07,'m^3/(mol*s)'), n=0.104375, Ea=(-0.173244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -77.20
! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C3H7(14); CH3(4), C3H7(14); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H4(9)+CH3(4)=C3H7(14) 1.801e+13 0.104 -0.041
36. C3H6(20) + H(6) C3H7(14) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94
! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(14); H(6), C3H7(14); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(14) 1.142e+13 0.062 -0.244
37. C3H6(21) + H(6) C3H7(14) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(2e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32
! Template reaction: R_Recombination ! Flux pairs: C3H6(21), C3H7(14); H(6), C3H7(14); ! Exact match found for rate rule [C_rad/H2/Cs;H_rad] ! Multiplied by reaction path degeneracy 2 C3H6(21)+H(6)=C3H7(14) 2.000e+14 0.000 0.000
38. C3H7(14) + ethane(1) CCC(10) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.9+5.9
Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H7(14), CCC(10); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H7(14)+ethane(1)=CCC(10)+C2H5(5) 1.926e-05 5.280 7.780
40. CH2(7) + CCC(10) C3H7(14) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(14); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+CCC(10)=C3H7(14)+CH3(4) 1.866e-04 4.870 3.500
41. C3H7(14) + CH3(4) C3H6(21) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+4.0+4.9
Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -3.75
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H7(14)+CH3(4)=C3H6(21)+C(3) 2.244e-05 4.990 8.000
42. C3H7(14) + CH3(4) CCCC(11) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38
! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCCC(11); C3H7(14), CCCC(11); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C3H7(14)+CH3(4)=CCCC(11) 3.370e+13 0.000 0.000
44. C3H7(14) + C2H5(5) C2H4(8) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(14), CCC(10); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C2H5(5)=C2H4(8)+CCC(10) 6.900e+13 -0.350 0.000
45. C3H6(21) + ethane(1) C3H7(14) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+5.2+6.2
Arrhenius(A=(3.852e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H6(21), C3H7(14); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C3H6(21)+ethane(1)=C3H7(14)+C2H5(5) 3.852e-05 5.280 7.780
46. C3H7(14) + C2H5(5) CCCCC(22) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCCC(22); C3H7(14), CCCCC(22); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C2H5(5)=CCCCC(22) 1.150e+13 0.000 0.000
47. C3H7(14) + C(3) CCC(10) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = 4.57
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H7(14), CCC(10); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C(3)=CCC(10)+CH3(4) 8.640e-02 4.140 12.560
49. C3H7(14) + H(6) C3H6(21) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.7+7.4
Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -4.85
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+H(6)=C3H6(21)+H2(12) 3.090e+03 3.240 7.100
50. C3H7(14) + H(6) CCC(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50
! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(14), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C3H7(14)+H(6)=CCC(10) 1.000e+14 0.000 0.000
51. C3H6(20) + C2H5(5) C3H7(14) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C3H7(14)+C2H4(8) 1.668e+13 -0.192 -0.001
52. C3H6(21) + C2H5(5) C3H7(14) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C2H5(5)=C3H7(14)+C2H4(8) 1.380e+14 -0.350 0.000
53. CCC(10) + C2H3(13) C3H7(14) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.1+5.8
Arrhenius(A=(4.48919e-10,'m^3/(mol*s)'), n=4.71, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(14); ! Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C2H3(13)=C3H7(14)+C2H4(8) 4.489e-04 4.710 3.500
54. C3H7(14) + C2H4(8) C5H11(23) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(23); C3H7(14), C5H11(23); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C2H4(8)=C5H11(23) 3.980e+03 2.440 5.370
55. C3H7(14) + H2(12) CCC(10) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = 5.67
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H7(14), CCC(10); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H7(14)+H2(12)=CCC(10)+H(6) 3.840e-03 4.340 9.000
56. C3H7(14) + C3H7(14) CCC(10) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H7(14)=CCC(10)+C3H6(18) 2.900e+12 0.000 0.000
57. C3H7(14) + C3H7(14) CCC(10) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+3.9+4.8
Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H7(14), CCC(10); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H7(14)=CCC(10)+C3H6(21) 2.760e-03 4.340 9.200
58. C3H7(14) + C3H7(14) CCCCCC(24) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), CCCCCC(24); C3H7(14), CCCCCC(24); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C3H7(14)=CCCCCC(24) 1.150e+13 0.000 0.000
60. C2H2(26) + H(6) C2H3(13) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(2.28355e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -103.03
! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C2H3(13); H(6), C2H3(13); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 C2H2(26)+H(6)=C2H3(13) 2.284e+13 0.062 -0.244
62. CH2(7) + C2H4(8) CH3(4) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.2+6.8+7.2
Arrhenius(A=(115.35,'m^3/(mol*s)'), n=1.705, Ea=(19.1209,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -0.73
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C2H4(8)=CH3(4)+C2H3(13) 1.153e+08 1.705 4.570
63. CH3(4) + C2H3(13) C2H2(26) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.1+3.6+4.5
Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(71.7702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 6.95
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C2H3(13)=C2H2(26)+C(3) 1.620e+06 1.870 17.153
66. C2H2(26) + ethane(1) C2H5(5) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.8+6.0+6.8
Arrhenius(A=(1.53087e-09,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+ethane(1)=C2H5(5)+C2H3(13) 1.531e-03 4.900 5.060
67. C2H5(5) + C2H3(13) C4H8(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C4H8(27); C2H3(13), C4H8(27); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H5(5)+C2H3(13)=C4H8(27) 2.063e+13 0.097 -0.140
69. H(6) + C2H3(13) C2H2(26) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.4+6.1
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(58.3505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 5.85
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C2H3(13)=C2H2(26)+H2(12) 4.800e+08 1.500 13.946
70. C2H2(26) + C2H5(5) C2H4(8) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -72.96
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H2(26)+C2H5(5)=C2H4(8)+C2H3(13) 3.336e+13 -0.192 -0.001
72. C3H7(14) + C2H3(13) C#C(25) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C2H3(13)=C#C(25)+CCC(10) 2.277e+06 1.870 -1.110
74. C3H7(14) + C2H3(13) C2H4(8) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.6+4.7+5.4
Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -9.47
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C2H3(13), C2H4(8); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C2H3(13)=C2H4(8)+C3H6(21) 5.400e-04 4.550 3.500
75. CCC(10) + C2H2(26) C3H7(14) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.4+5.5+6.3
Arrhenius(A=(3.732e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 CCC(10)+C2H2(26)=C3H7(14)+C2H3(13) 3.732e-04 4.870 3.500
76. C3H7(14) + C2H3(13) C5H10(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C5H10(29); C2H3(13), C5H10(29); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H7(14)+C2H3(13)=C5H10(29) 2.063e+13 0.097 -0.140
78. C2H4(8) + C2H2(26) C2H3(13) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.5+5.1+6.1
Arrhenius(A=(0.0156041,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = -1.23
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H2(26)=C2H3(13)+C2H3(13) 1.560e+04 2.881 15.083
80. H(6) + C2H(31) C#C(25) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Ct_rad/Ct;H_rad]""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -123.49
! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#C(25); H(6), C#C(25); ! Exact match found for rate rule [Ct_rad/Ct;H_rad] H(6)+C2H(31)=C#C(25) 1.810e+14 0.000 0.000
81. CH2(7) + C2H3(13) C#C(25) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.42
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -73.78
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H3(13), C#C(25); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C2H3(13)=C#C(25)+CH3(4) 3.400e+08 1.500 -0.890
82. C(3) + C2H(31) C#C(25) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -27.42
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C2H(31), C#C(25); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C(3)+C2H(31)=C#C(25)+CH3(4) 1.812e+12 0.000 0.500
84. C2H4(9) + C2H3(13) C#C(25) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C2H3(13)=C#C(25)+C2H5(5) 2.589e+11 0.321 1.090
85. C2H(31) + ethane(1) C#C(25) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+ethane(1)=C#C(25)+C2H5(5) 3.612e+12 0.000 0.000
86. C#C(25) + C2H5(5) C4H7(33) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H7(33); C#C(25), C4H7(33); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C2H5(5)=C4H7(33) 1.360e+04 2.410 6.200
87. H2(12) + C2H(31) C#C(25) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -26.32
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C2H(31), C#C(25); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 H2(12)+C2H(31)=C#C(25)+H(6) 1.080e+13 0.000 2.170
88. C4H6(34) C#C(25) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.60
S298 (cal/mol*K) = 22.08
G298 (kcal/mol) = -48.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6(34), C2H4(8); C4H6(34), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C#C(25)+C2H4(8) 1.000e+13 0.000 0.000
89. C3H6(20) + C2H3(13) C#C(25) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C2H3(13)=C#C(25)+C3H7(14) 1.295e+11 0.321 1.090
90. C3H6(21) + C2H3(13) C#C(25) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C2H3(13)=C#C(25)+C3H7(14) 4.554e+06 1.870 -1.110
91. CCC(10) + C2H(31) C#C(25) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 CCC(10)+C2H(31)=C#C(25)+C3H7(14) 1.866e-04 4.870 3.500
92. C#C(25) + C3H7(14) C5H9(35) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C5H9(35); C#C(25), C5H9(35); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H7(14)=C5H9(35) 1.360e+04 2.410 6.200
93. C2H2(26) + C2H3(13) C#C(25) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -74.29
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C2H3(13)=C#C(25)+C2H3(13) 2.589e+11 0.321 1.090
94. C2H4(8) + C2H(31) C#C(25) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.0+5.8+6.2
Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -21.70
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C2H(31), C#C(25); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C2H(31)=C#C(25)+C2H3(13) 1.943e+08 1.441 7.541
95. C#C(25) + C2H3(13) C4H5(36) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.4
Arrhenius(A=(251000,'cm^3/(mol*s)'), n=1.9, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C4H5(36); C#C(25), C4H5(36); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C#C(25)+C2H3(13)=C4H5(36) 2.510e+05 1.900 2.110
96. C4H4(37) C#C(25) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 26.66
G298 (kcal/mol) = -44.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4(37), C#C(25); C4H4(37), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H4(37)=C#C(25)+C#C(25) 1.000e+13 0.000 0.000
98. CH2(2) + C2H3(13) C3H5(32) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.1
Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H5(32); C2H3(13), C3H5(32); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 4 CH2(2)+C2H3(13)=C3H5(32) 2.875e+11 0.444 -1.216
100. C3H5(32) C3H5(40) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.9+7.8+9.3
Arrhenius(A=(1.53e+10,'s^-1'), n=0.97, Ea=(157.737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: intra_H_migration ! Flux pairs: C3H5(32), C3H5(40); ! Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C3H5(32)=C3H5(40) 1.530e+10 0.970 37.700
101. C2H2(26) + CH3(4) C3H5(32) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(1.80132e+07,'m^3/(mol*s)'), n=0.104375, Ea=(-0.173244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = -90.60
! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C3H5(32); CH3(4), C3H5(32); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H2(26)+CH3(4)=C3H5(32) 1.801e+13 0.104 -0.041
102. H(6) + C3H4(41) C3H5(32) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;H_rad]""")
H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -73.19
! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C3H5(32); H(6), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] H(6)+C3H4(41)=C3H5(32) 2.920e+13 0.180 0.124
103. H(6) + C3H4(42) C3H5(32) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(32); H(6), C3H5(32); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(42)=C3H5(32) 1.142e+13 0.062 -0.244
106. CH3(4) + C3H5(32) CH2(7) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.1+6.5
Arrhenius(A=(0.00379473,'m^3/(mol*s)'), n=2.695, Ea=(0.18828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), CH2(7); C3H5(32), C3H6(18); ! Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule ! [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C3H5(32)=CH2(7)+C3H6(18) 3.795e+03 2.695 0.045
107. CH3(4) + C3H5(32) C(3) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+5.0+5.7
Arrhenius(A=(8.86524e-09,'m^3/(mol*s)'), n=4.34, Ea=(20.2924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.21
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -22.88
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(4)+C3H5(32)=C(3)+C3H4(41) 8.865e-03 4.340 4.850
108. CH3(4) + C3H5(32) C(3) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+2.1+3.6+4.4
Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(65.7871,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl]""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] CH3(4)+C3H5(32)=C(3)+C3H4(42) 8.100e+05 1.870 15.724
109. CH3(4) + C3H5(32) C4H8(43) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_pri_rad]""")
H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -40.55
G298 (kcal/mol) = -89.78
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(43); C3H5(32), C4H8(43); ! Exact match found for rate rule [C_methyl;Cd_pri_rad] CH3(4)+C3H5(32)=C4H8(43) 7.230e+13 0.000 0.000
112. C2H5(5) + C3H5(32) C3H4(41) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H5(32), C3H4(41); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H5(32)=C3H4(41)+ethane(1) 6.331e-04 4.436 5.225
113. C3H4(42) + ethane(1) C2H5(5) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.5+5.7+6.5
Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C2H5(5)+C3H5(32) 7.654e-04 4.900 5.060
114. C2H5(5) + C3H5(32) C5H10(44) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(44); C3H5(32), C5H10(44); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H5(5)+C3H5(32)=C5H10(44) 2.063e+13 0.097 -0.140
117. H(6) + C3H5(32) H2(12) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.0+7.0+7.6
Arrhenius(A=(3.74013e-07,'m^3/(mol*s)'), n=4.34, Ea=(11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -22.61
S298 (cal/mol*K) = 4.61
G298 (kcal/mol) = -23.98
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;H_rad] ! Multiplied by reaction path degeneracy 3 H(6)+C3H5(32)=H2(12)+C3H4(41) 3.740e-01 4.340 2.750
118. H(6) + C3H5(32) H2(12) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.1+5.3+6.0
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(52.3674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad]""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] H(6)+C3H5(32)=H2(12)+C3H4(42) 2.400e+08 1.500 12.516
120. C2H5(5) + C3H4(41) C2H4(8) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -45.57
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -43.13
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H4(41)=C2H4(8)+C3H5(32) 6.870e+13 -0.350 -0.130
122. C2H4(8) + C3H5(32) C5H9(45) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.3+5.8+6.2
Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(45); C3H5(32), C5H9(45); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H5(32)=C5H9(45) 2.860e+04 2.410 1.800
124. C3H7(14) + C3H5(32) CCC(10) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H7(14)+C3H5(32)=CCC(10)+C#CC(38) 1.138e+06 1.870 -1.110
126. C3H7(14) + C3H5(32) C3H6(18) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H5(32)=C3H6(18)+C3H6(21) 2.124e-02 4.340 3.400
127. C3H7(14) + C3H5(32) CCC(10) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H5(32)=CCC(10)+C3H4(41) 6.331e-04 4.436 5.225
128. CCC(10) + C3H4(42) C3H7(14) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H4(42)=C3H7(14)+C3H5(32) 1.866e-04 4.870 3.500
129. C3H7(14) + C3H5(32) C6H12(46) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(46); C3H5(32), C6H12(46); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H7(14)+C3H5(32)=C6H12(46) 2.063e+13 0.097 -0.140
132. C2H2(26) + C3H6(18) C3H5(32) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.2+4.8+5.8
Arrhenius(A=(0.00780203,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(32); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C3H6(18)=C3H5(32)+C2H3(13) 7.802e+03 2.881 15.083
133. C3H5(32) + C2H3(13) C2H4(8) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.3+5.2+5.8
Arrhenius(A=(2.27125e-09,'m^3/(mol*s)'), n=4.445, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -28.60
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(41); ! Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C2H3(13)=C2H4(8)+C3H4(41) 2.271e-03 4.445 1.900
134. C3H5(32) + C2H3(13) C2H4(8) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.7+5.3
Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(42); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad] C3H5(32)+C2H3(13)=C2H4(8)+C3H4(42) 2.951e-02 3.927 1.663
135. C3H5(32) + C2H3(13) C5H8(47) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(47); C3H5(32), C5H8(47); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C2H3(13)=C5H8(47) 7.230e+13 0.000 0.000
136. C3H4(41) + C2H3(13) C#C(25) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.25
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -44.46
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C#C(25)+C3H5(32) 2.277e+06 1.870 -1.110
137. C3H6(18) + C2H(31) C#C(25) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -20.87
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(32); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C2H(31)=C#C(25)+C3H5(32) 9.716e+07 1.441 7.541
138. C#C(25) + C3H5(32) C5H7(48) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.4
Arrhenius(A=(251000,'cm^3/(mol*s)'), n=1.9, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(48); C3H5(32), C5H7(48); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H5(32)=C5H7(48) 2.510e+05 1.900 2.110
140. C3H5(32) + C3H5(32) C3H6(18) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.9+5.7+6.3
Arrhenius(A=(9.55296e-09,'m^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -29.42
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(32), C3H6(18); ! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(32)=C3H6(18)+C3H4(41) 9.553e-03 4.340 0.300
141. C3H5(32) + C3H5(32) C3H6(18) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C3H5(32), C3H6(18); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C3H5(32)=C3H6(18)+C3H4(42) 1.000e+00 3.520 -7.480
142. C3H5(32) + C3H5(32) C6H10(49) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(49); C3H5(32), C6H10(49); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C3H5(32)=C6H10(49) 7.230e+13 0.000 0.000
144. C4H7(28) C4H7(51) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+4.4+6.8+8.1
Arrhenius(A=(6.6e+07,'s^-1'), n=1.08, Ea=(30.4,'kcal/mol','+|-',1), T0=(1,'K'), comment="""Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training""")
H298 (kcal/mol) = 2.39
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = 3.89
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(28), C4H7(51); ! Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training C4H7(28)=C4H7(51) 6.600e+07 1.080 30.400
147. C4H7(53) C4H7(28) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+5.1+8.0+9.5
Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38
! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(28); ! Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(53)=C4H7(28) 2.304e+09 1.240 36.300
148. C4H7(33) C4H7(28) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+6.4+8.2+9.2
Arrhenius(A=(6.64506e+06,'s^-1'), n=1.41222, Ea=(89.2192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(28); ! Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(33)=C4H7(28) 6.645e+06 1.412 21.324
149. C2H4(9) + C2H3(13) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.76856e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -87.96
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C4H7(28); C2H4(9), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+C2H3(13)=C4H7(28) 7.769e+13 0.000 0.000
150. H(6) + C4H6(54) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -17.90
G298 (kcal/mol) = -66.85
! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(28); H(6), C4H7(28); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(28) 1.142e+13 0.062 -0.244
151. H(6) + C4H6(55) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C4H6(55), C4H7(28); H(6), C4H7(28); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad] H(6)+C4H6(55)=C4H7(28) 3.479e+13 0.000 0.000
152. H(6) + C4H6(34) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: C4H6(34), C4H7(28); H(6), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;H_rad] H(6)+C4H6(34)=C4H7(28) 1.210e+14 0.000 0.000
153. C4H7(56) C4H7(28) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -62.14
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H7(56), C4H7(28); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(28) 1.262e+08 0.000 0.000
154. C4H8(16) + C2H5(5) C4H7(28) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C2H5(5)=C4H7(28)+ethane(1) 5.800e+12 0.000 0.000
155. C2H5(5) + C4H8(57) C4H7(28) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H8(57)=C4H7(28)+ethane(1) 6.900e+13 -0.350 0.000
156. C4H7(28) + ethane(1) C4H8(27) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.9+5.9
Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(28)+ethane(1)=C4H8(27)+C2H5(5) 1.926e-05 5.280 7.780
158. CH2(7) + C4H8(16) C4H7(28) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.51
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -76.32
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(16), C4H7(28); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(16)=C4H7(28)+CH3(4) 7.240e+12 0.000 0.000
159. CH2(7) + C4H8(57) C4H7(28) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -74.86
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -72.75
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(28); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(57)=C4H7(28)+CH3(4) 9.030e+13 0.000 0.000
160. CH2(7) + C4H8(27) C4H7(28) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -10.61
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(27)=C4H7(28)+CH3(4) 2.850e+03 3.050 3.123
161. C4H7(28) + CH3(4) C(3) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] C4H7(28)+CH3(4)=C(3)+C4H6(55) 9.150e-03 4.340 8.400
162. C(3) + C4H6(34) C4H7(28) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -6.54
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(34), C4H7(28); ! Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(34)=C4H7(28)+CH3(4) 2.236e-02 4.340 5.700
163. C4H7(28) + CH3(4) C5H10(58) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.6+5.2
Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")
H298 (kcal/mol) = -22.42
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = -12.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(58); C4H7(28), C5H10(58); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] C4H7(28)+CH3(4)=C5H10(58) 1.000e+04 2.410 7.110
164. C4H7(28) + CH3(4) C5H10(59) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.4+5.2+5.7
Arrhenius(A=(21000,'cm^3/(mol*s)'), n=2.41, Ea=(22.2589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH]""")
H298 (kcal/mol) = -23.63
S298 (cal/mol*K) = -30.36
G298 (kcal/mol) = -14.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(59); C4H7(28), C5H10(59); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH] C4H7(28)+CH3(4)=C5H10(59) 2.100e+04 2.410 5.320
165. C4H7(28) + CH3(4) C5H10(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -76.79
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(29); C4H7(28), C5H10(29); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C4H7(28)+CH3(4)=C5H10(29) 3.370e+13 0.000 0.000
167. C4H7(28) + C2H5(5) C2H4(8) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.85
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C2H5(5)=C2H4(8)+C4H8(27) 6.900e+13 -0.350 0.000
168. C4H8(16) + C2H4(9) C4H7(28) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.3+7.4
Arrhenius(A=(945354,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C2H4(9)=C4H7(28)+C2H5(5) 9.454e+11 0.419 0.065
169. C2H4(9) + C4H8(57) C4H7(28) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H8(57)=C4H7(28)+C2H5(5) 3.336e+13 -0.192 -0.001
170. C4H6(55) + ethane(1) C4H7(28) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(55), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H6(55)+ethane(1)=C4H7(28)+C2H5(5) 1.866e-04 4.870 3.500
171. C4H6(34) + ethane(1) C4H7(28) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+ethane(1)=C4H7(28)+C2H5(5) 4.248e-02 4.340 3.400
172. C4H7(28) + C2H5(5) C6H12(60) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(60); C4H7(28), C6H12(60); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C2H5(5)=C6H12(60) 1.020e+03 2.410 6.540
173. C4H7(28) + C2H5(5) C6H12(61) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(61); C4H7(28), C6H12(61); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C2H5(5)=C6H12(61) 2.130e+03 2.410 4.750
174. C4H7(28) + C2H5(5) C6H12(62) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(62); C4H7(28), C6H12(62); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C2H5(5)=C6H12(62) 1.150e+13 0.000 0.000
175. C4H8(16) + CH3(4) C4H7(28) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.55
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -69.88
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+CH3(4)=C4H7(28)+C(3) 4.600e+13 -0.320 0.000
176. CH3(4) + C4H8(57) C4H7(28) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.90
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -66.31
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C4H8(57)=C4H7(28)+C(3) 6.570e+14 -0.680 0.000
177. C4H8(27) + CH3(4) C4H7(28) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+4.0+4.9
Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -4.16
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 C4H8(27)+CH3(4)=C4H7(28)+C(3) 2.244e-05 4.990 8.000
179. C4H7(28) + H(6) H2(12) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] C4H7(28)+H(6)=H2(12)+C4H6(55) 3.860e-01 4.340 6.300
180. H2(12) + C4H6(34) C4H7(28) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.5+6.0+6.3
Arrhenius(A=(0.00013755,'m^3/(mol*s)'), n=3.04, Ea=(-5.1254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -5.44
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(34), C4H7(28); ! Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H6(34)=C4H7(28)+H(6) 1.375e+02 3.040 -1.225
181. C4H7(28) + H(6) C4H8(16) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.1+7.4
Arrhenius(A=(1.17e+08,'cm^3/(mol*s)'), n=1.68, Ea=(8.49352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]""")
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -23.69
G298 (kcal/mol) = -26.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(16); C4H7(28), C4H8(16); ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] C4H7(28)+H(6)=C4H8(16) 1.170e+08 1.680 2.030
182. C4H7(28) + H(6) C4H8(57) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.1+7.4+7.6
Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""Cds-HH_Cds-CsH;HJ from training reaction 10 Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]""")
H298 (kcal/mol) = -35.91
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -29.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(28), C4H8(57); ! Cds-HH_Cds-CsH;HJ from training reaction 10 ! Exact match found for rate rule [Cds-HH_Cds-CsH;HJ] C4H7(28)+H(6)=C4H8(57) 3.360e+08 1.560 0.600
183. C4H7(28) + H(6) C4H8(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -30.83
G298 (kcal/mol) = -91.91
! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(28), C4H8(27); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C4H7(28)+H(6)=C4H8(27) 1.000e+14 0.000 0.000
184. C4H8(16) + C2H3(13) C4H7(28) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -75.60
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(16), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C2H3(13)=C4H7(28)+C2H4(8) 4.840e+12 0.000 0.000
185. C4H8(57) + C2H3(13) C4H7(28) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -72.03
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(57), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C2H3(13)=C4H7(28)+C2H4(8) 4.560e+14 -0.700 0.000
186. C2H5(5) + C4H6(54) C4H7(28) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -36.16
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -36.79
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C4H7(28)+C2H4(8) 1.668e+13 -0.192 -0.001
187. C2H5(5) + C4H6(34) C4H7(28) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(34)=C4H7(28)+C2H4(8) 4.560e+14 -0.700 0.000
188. C4H8(27) + C2H3(13) C4H7(28) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.6+4.7+5.4
Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -9.88
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C2H3(13)=C4H7(28)+C2H4(8) 5.400e-04 4.550 3.500
189. C4H7(28) + C2H4(8) C6H11(63) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(63); C4H7(28), C6H11(63); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C2H4(8)=C6H11(63) 3.980e+03 2.440 5.370
190. C6H11(64) C4H7(28) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.81
S298 (cal/mol*K) = 23.62
G298 (kcal/mol) = -49.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(64), C2H4(8); C6H11(64), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(64)=C4H7(28)+C2H4(8) 1.000e+13 0.000 0.000
191. C6H11(65) C4H7(28) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -44.82
S298 (cal/mol*K) = 27.49
G298 (kcal/mol) = -53.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(65), C2H4(8); C6H11(65), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(65)=C4H7(28)+C2H4(8) 2.000e+13 0.000 0.000
192. C4H7(28) + C2H4(8) C6H11(66) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-3.6-0.5+1.1
Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -18.03
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -5.38
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(66); C4H7(28), C6H11(66); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C4H7(28)+C2H4(8)=C6H11(66) 8.304e+11 0.000 43.720
193. C4H8(16) + H(6) C4H7(28) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.448e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -70.95
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = -70.98
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(16), C4H7(28); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+H(6)=C4H7(28)+H2(12) 1.448e+13 0.000 0.000
194. H(6) + C4H8(57) C4H7(28) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -67.41
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(28); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 H(6)+C4H8(57)=C4H7(28)+H2(12) 2.166e+13 0.000 0.000
195. C4H8(27) + H(6) C4H7(28) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.7+7.4
Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 7.23
G298 (kcal/mol) = -5.26
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+H(6)=C4H7(28)+H2(12) 3.090e+03 3.240 7.100
196. C3H7(14) + C4H7(28) CCC(10) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=CCC(10)+C4H6(30) 2.900e+12 0.000 0.000
197. C3H7(14) + C4H7(28) C4H8(27) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -65.36
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=C4H8(27)+C3H6(18) 2.900e+12 0.000 0.000
198. C4H8(16) + C3H6(20) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -62.74
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H6(20)=C3H7(14)+C4H7(28) 4.727e+11 0.419 0.065
199. C3H6(20) + C4H8(57) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -59.17
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(28) 1.668e+13 -0.192 -0.001
200. C4H8(16) + C3H6(21) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C3H6(21)=C3H7(14)+C4H7(28) 1.160e+13 0.000 0.000
201. C3H6(21) + C4H8(57) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(28) 1.380e+14 -0.350 0.000
202. C4H8(27) + C3H6(21) C3H7(14) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.2+5.1
Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H8(27)+C3H6(21)=C3H7(14)+C4H7(28) 5.520e-03 4.340 9.200
203. C3H7(14) + C4H7(28) CCC(10) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(28)=CCC(10)+C4H6(55) 1.280e-03 4.340 9.700
204. CCC(10) + C4H6(34) C3H7(14) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H6(34)=C3H7(14)+C4H7(28) 1.866e-04 4.870 3.500
205. C3H7(14) + C4H7(28) C7H14(67) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(67); C4H7(28), C7H14(67); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(67) 1.020e+03 2.410 6.540
206. C3H7(14) + C4H7(28) C7H14(68) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(68); C4H7(28), C7H14(68); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(68) 2.130e+03 2.410 4.750
207. C3H7(14) + C4H7(28) C7H14(69) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(69); C4H7(28), C7H14(69); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(28)=C7H14(69) 1.150e+13 0.000 0.000
209. C4H7(28) + C2H3(13) C#C(25) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.18
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C2H3(13)=C#C(25)+C4H8(27) 2.277e+06 1.870 -1.110
210. C4H8(16) + C2H2(26) C4H7(28) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.3+7.4
Arrhenius(A=(945354,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -76.83
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(16), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C2H2(26)=C4H7(28)+C2H3(13) 9.454e+11 0.419 0.065
211. C2H2(26) + C4H8(57) C4H7(28) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -73.26
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H2(26)+C4H8(57)=C4H7(28)+C2H3(13) 3.336e+13 -0.192 -0.001
212. C4H8(27) + C2H2(26) C4H7(28) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.4+4.8+5.6
Arrhenius(A=(0.00142848,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(27)+C2H2(26)=C4H7(28)+C2H3(13) 1.428e+03 2.928 11.470
213. C4H7(28) + C2H3(13) C2H4(8) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C4H7(28)+C2H3(13)=C2H4(8)+C4H6(55) 8.420e-01 3.500 9.670
214. C2H4(8) + C4H6(34) C4H7(28) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H6(34), C4H7(28); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C4H6(34)=C4H7(28)+C2H3(13) 3.700e-02 4.340 6.100
215. C4H7(28) + C2H3(13) C6H10(70) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(70); C4H7(28), C6H10(70); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C4H7(28)+C2H3(13)=C6H10(70) 6.870e+03 2.410 3.280
216. C4H7(28) + C2H3(13) C6H10(71) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(71); C4H7(28), C6H10(71); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C4H7(28)+C2H3(13)=C6H10(71) 1.440e+04 2.410 1.490
217. C4H7(28) + C2H3(13) C6H10(72) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -44.25
G298 (kcal/mol) = -87.14
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(72); C4H7(28), C6H10(72); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(28)+C2H3(13)=C6H10(72) 2.063e+13 0.097 -0.140
218. C4H6(54) + C2H3(13) C#C(25) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.84
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -38.12
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C2H3(13)=C#C(25)+C4H7(28) 1.295e+11 0.321 1.090
219. C4H6(34) + C2H3(13) C#C(25) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C2H3(13)=C#C(25)+C4H7(28) 6.447e+06 1.902 -1.131
220. C4H8(27) + C2H(31) C#C(25) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.58
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C2H(31)=C#C(25)+C4H7(28) 1.806e+12 0.000 0.000
221. C#C(25) + C4H7(28) C6H9(73) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(73); C4H7(28), C6H9(73); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(28)=C6H9(73) 1.360e+04 2.410 6.200
222. C6H9(74) C#C(25) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.72
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -48.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(74), C#C(25); C6H9(74), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(74)=C#C(25)+C4H7(28) 1.000e+13 0.000 0.000
223. C6H9(75) C#C(25) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.38
S298 (cal/mol*K) = 26.76
G298 (kcal/mol) = -50.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(75), C#C(25); C6H9(75), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(75)=C#C(25)+C4H7(28) 1.000e+13 0.000 0.000
225. C4H7(28) + C3H5(32) C4H8(27) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -65.68
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C4H7(28)+C3H5(32)=C4H8(27)+C#CC(38) 1.138e+06 1.870 -1.110
226. C4H8(16) + C3H4(41) C4H7(28) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -48.34
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -47.00
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(16), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H4(41)=C4H7(28)+C3H5(32) 5.800e+12 0.000 -0.130
227. C4H8(57) + C3H4(41) C4H7(28) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -43.43
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(57), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H4(41)=C4H7(28)+C3H5(32) 6.870e+13 -0.350 -0.130
228. C4H7(28) + C3H5(32) C4H8(27) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -18.72
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C3H5(32)=C4H8(27)+C3H4(41) 6.331e-04 4.436 5.225
229. C4H8(27) + C3H4(42) C4H7(28) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C3H4(42)=C4H7(28)+C3H5(32) 7.142e+02 2.928 11.470
230. C4H7(28) + C3H5(32) C3H6(18) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C4H7(28)+C3H5(32)=C3H6(18)+C4H6(55) 8.420e-01 3.500 9.670
231. C4H7(28) + C3H5(32) C3H6(18) + C4H6(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(34); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H5(32)=C3H6(18)+C4H6(34) 1.850e-02 4.340 6.100
232. C4H7(28) + C3H5(32) C7H12(76) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(76); C4H7(28), C7H12(76); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C4H7(28)+C3H5(32)=C7H12(76) 6.870e+03 2.410 3.280
233. C4H7(28) + C3H5(32) C7H12(77) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(77); C4H7(28), C7H12(77); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C4H7(28)+C3H5(32)=C7H12(77) 1.440e+04 2.410 1.490
234. C4H7(28) + C3H5(32) C7H12(78) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(78); C4H7(28), C7H12(78); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(28)+C3H5(32)=C7H12(78) 2.063e+13 0.097 -0.140
235. C4H7(28) + C4H7(28) C4H8(27) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -67.68
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C4H8(27)+C4H6(30) 2.900e+12 0.000 0.000
236. C4H8(16) + C4H6(54) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = 5.79
G298 (kcal/mol) = -40.66
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(28)+C4H7(28) 4.727e+11 0.419 0.065
237. C4H6(54) + C4H8(57) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -36.28
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -37.09
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(54)+C4H8(57)=C4H7(28)+C4H7(28) 1.668e+13 -0.192 -0.001
238. C4H8(16) + C4H6(34) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(34)=C4H7(28)+C4H7(28) 4.840e+12 0.000 0.000
239. C4H8(57) + C4H6(34) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H6(34)=C4H7(28)+C4H7(28) 4.560e+14 -0.700 0.000
240. C4H7(28) + C4H7(28) C4H8(27) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(28), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C4H8(27)+C4H6(55) 1.280e-03 4.340 9.700
241. C4H8(27) + C4H6(34) C4H7(28) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H6(34)=C4H7(28)+C4H7(28) 2.124e-02 4.340 3.400
242. C4H7(28) + C4H7(28) C8H14(79) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(79); C4H7(28), C8H14(79); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(79) 1.020e+03 2.410 6.540
243. C4H7(28) + C4H7(28) C8H14(80) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(80); C4H7(28), C8H14(80); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(80) 2.130e+03 2.410 4.750
244. C8H14(81) C4H7(28) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.93
S298 (cal/mol*K) = 25.82
G298 (kcal/mol) = -50.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(81), C4H7(28); C8H14(81), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(81)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000
245. C8H14(82) C4H7(28) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.94
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -53.38
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(82), C4H7(28); C8H14(82), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(82)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000
246. C8H14(83) C4H7(28) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.95
S298 (cal/mol*K) = 33.55
G298 (kcal/mol) = -56.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(83), C4H7(28); C8H14(83), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(83)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000
247. C4H7(28) + C4H7(28) C8H14(84) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(84); C4H7(28), C8H14(84); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(84) 1.384e+11 0.000 43.720
248. C4H7(28) + C4H7(28) C8H14(85) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(85); C4H7(28), C8H14(85); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(85) 1.384e+11 0.000 43.720
249. C4H7(28) + C4H7(28) C8H14(86) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(86); C4H7(28), C8H14(86); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C8H14(86) 1.150e+13 0.000 0.000
250. H(6) + C4H6(87) C4H7(50) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.7+7.0
Arrhenius(A=(7.2e+07,'cm^3/(mol*s)'), n=1.64, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -39.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(87), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ] H(6)+C4H6(87)=C4H7(50) 7.200e+07 1.640 2.660
251. CH2(2) + C3H5(40) C4H7(50) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+7.7+7.6+7.5
Arrhenius(A=(5.36e+09,'m^3/(mol*s)'), n=-0.669667, Ea=(-0.407382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -88.72
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -77.84
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C3H5(40), C4H7(50); CH2(2), C4H7(50); ! Estimated using an average for rate rule [carbene;mb_db] ! Multiplied by reaction path degeneracy 4 CH2(2)+C3H5(40)=C4H7(50) 5.360e+15 -0.670 -0.097
252. C4H7(50) C4H7(88) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.4+5.9+7.7
Arrhenius(A=(1.14e+10,'s^-1'), n=0.81, Ea=(192.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3]""")
H298 (kcal/mol) = -4.60
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -5.05
! Template reaction: intra_H_migration ! Flux pairs: C4H7(50), C4H7(88); ! Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3] C4H7(50)=C4H7(88) 1.140e+10 0.810 46.100
253. C4H7(89) C4H7(50) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+3.9+7.3+9.0
Arrhenius(A=(2.67539e+07,'s^-1'), n=1.84, Ea=(172.799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -4.66
! Template reaction: intra_H_migration ! Flux pairs: C4H7(89), C4H7(50); ! Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + ! [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(89)=C4H7(50) 2.675e+07 1.840 41.300
254. H(6) + C4H6(90) C4H7(50) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -96.50
S298 (cal/mol*K) = -32.66
G298 (kcal/mol) = -86.77
! Template reaction: R_Recombination ! Flux pairs: C4H6(90), C4H7(50); H(6), C4H7(50); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(90)=C4H7(50) 1.142e+13 0.062 -0.244
255. H(6) + C4H6(91) C4H7(50) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;H_rad]""")
H298 (kcal/mol) = -106.00
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -96.49
! Template reaction: R_Recombination ! Flux pairs: C4H6(91), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] H(6)+C4H6(91)=C4H7(50) 2.000e+13 0.000 0.000
256. C4H7(56) C4H7(50) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.8+13.9+14.0
Arrhenius(A=(1.18842e+14,'s^-1'), n=0.0123667, Ea=(5.39457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -59.51
S298 (cal/mol*K) = -16.53
G298 (kcal/mol) = -54.59
! Template reaction: Birad_recombination ! Flux pairs: C4H7(56), C4H7(50); ! Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(50) 1.188e+14 0.012 1.289
257. C4H7(92) C4H7(50) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+11.4+11.5+11.6
Arrhenius(A=(4.43382e+11,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -56.69
! Template reaction: Birad_recombination ! Flux pairs: C4H7(92), C4H7(50); ! Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(92)=C4H7(50) 4.434e+11 0.048 1.933
258. C4H7(50) + ethane(1) C2H5(5) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.9+5.9
Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -0.32
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(50)+ethane(1)=C2H5(5)+CC1CC1(93) 1.926e-05 5.280 7.780
259. CH3(4) + C4H7(50) C(3) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.8+5.8+5.7
Arrhenius(A=(6.02e+12,'cm^3/(mol*s)','*|/',2), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -59.27
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -56.88
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad] CH3(4)+C4H7(50)=C(3)+C4H6(87) 6.020e+12 -0.320 0.000
260. CH2(7) + CC1CC1(93) CH3(4) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+CC1CC1(93)=CH3(4)+C4H7(50) 2.850e+03 3.050 3.123
261. C(3) + C4H6(91) CH3(4) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -1.19
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(91), C4H7(50); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(91)=CH3(4)+C4H7(50) 7.240e-04 4.400 10.790
262. CH3(4) + C4H7(50) C5H10(94) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -76.70
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(94); C4H7(50), C5H10(94); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C4H7(50)=C5H10(94) 3.370e+13 0.000 0.000
263. C2H5(5) + C4H7(50) C4H6(87) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C2H5(5)+C4H7(50)=C4H6(87)+ethane(1) 8.430e+11 0.000 0.000
264. C2H5(5) + C4H7(50) C2H4(8) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -61.76
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(50)=C2H4(8)+CC1CC1(93) 6.900e+13 -0.350 0.000
265. C4H6(91) + ethane(1) C2H5(5) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.7+4.1+5.0
Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -4.98
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(91), C4H7(50); ! Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(91)+ethane(1)=C2H5(5)+C4H7(50) 6.360e-03 4.340 9.900
266. C2H5(5) + C4H7(50) C6H12(95) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(95); C4H7(50), C6H12(95); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C4H7(50)=C6H12(95) 1.150e+13 0.000 0.000
267. C(3) + C4H7(50) CH3(4) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = 4.25
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(50)=CH3(4)+CC1CC1(93) 8.640e-02 4.140 12.560
268. H(6) + C4H7(50) H2(12) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.808e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.67
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -57.98
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(87); ! Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(50)=H2(12)+C4H6(87) 1.808e+12 0.000 0.000
269. H(6) + C4H7(50) H2(12) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.3+7.4+8.0
Arrhenius(A=(1.356,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 1.79
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -0.69
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H7(50)=H2(12)+C4H6(91) 1.356e+00 4.340 3.800
270. H(6) + C4H7(50) CC1CC1(93) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -31.13
G298 (kcal/mol) = -91.82
! Template reaction: R_Recombination ! Flux pairs: H(6), CC1CC1(93); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] H(6)+C4H7(50)=CC1CC1(93) 1.000e+14 0.000 0.000
271. C2H5(5) + C4H6(91) C2H4(8) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -69.97
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -66.42
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(91)=C2H4(8)+C4H7(50) 6.330e+14 -0.700 0.000
272. CC1CC1(93) + C2H3(13) C2H4(8) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.6+4.7+5.4
Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.97
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 CC1CC1(93)+C2H3(13)=C2H4(8)+C4H7(50) 5.400e-04 4.550 3.500
273. C2H4(8) + C4H7(50) C6H11(96) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = -12.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(96); C4H7(50), C6H11(96); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(50)=C6H11(96) 3.980e+03 2.440 5.370
274. H2(12) + C4H7(50) H(6) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(50)=H(6)+CC1CC1(93) 3.840e-03 4.340 9.000
275. C3H7(14) + C4H7(50) CCC(10) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C3H7(14)+C4H7(50)=CCC(10)+C4H6(87) 8.430e+11 0.000 0.000
276. C3H7(14) + C4H7(50) C3H6(18) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -65.27
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(50)=C3H6(18)+CC1CC1(93) 2.900e+12 0.000 0.000
277. C3H7(14) + C4H7(50) C3H6(21) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+3.9+4.8
Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 0.50
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(50)=C3H6(21)+CC1CC1(93) 2.760e-03 4.340 9.200
278. C3H7(14) + C4H7(50) CCC(10) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.1
Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 4.98
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C4H7(50)=CCC(10)+C4H6(91) 3.680e-03 4.340 7.000
279. C3H7(14) + C4H7(50) C7H14(97) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(97); C4H7(50), C7H14(97); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(50)=C7H14(97) 1.150e+13 0.000 0.000
280. C4H7(50) + C2H3(13) C2H4(8) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -62.60
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C4H7(50)+C2H3(13)=C2H4(8)+C4H6(87) 8.430e+11 0.000 0.000
281. C4H7(50) + C2H3(13) C#C(25) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.30
G298 (kcal/mol) = -63.09
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C2H3(13)=C#C(25)+CC1CC1(93) 2.277e+06 1.870 -1.110
282. C2H2(26) + CC1CC1(93) C4H7(50) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.3+5.5+6.2
Arrhenius(A=(5.76305e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -11.20
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 6 C2H2(26)+CC1CC1(93)=C4H7(50)+C2H3(13) 5.763e+00 3.691 6.965
283. C4H7(50) + C2H3(13) C2H4(8) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.6+6.2
Arrhenius(A=(1.45657e-05,'m^3/(mol*s)'), n=3.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -5.31
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(91); ! Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C2H3(13)=C2H4(8)+C4H6(91) 1.457e+01 3.500 4.840
284. C4H7(50) + C2H3(13) C6H10(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(98); C4H7(50), C6H10(98); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(50)+C2H3(13)=C6H10(98) 2.063e+13 0.097 -0.140
285. C4H6(91) + C2H3(13) C#C(25) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C2H3(13)=C#C(25)+C4H7(50) 2.277e+06 1.870 -1.110
286. C2H(31) + CC1CC1(93) C#C(25) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -31.67
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+CC1CC1(93)=C#C(25)+C4H7(50) 1.806e+12 0.000 0.000
287. C#C(25) + C4H7(50) C6H9(99) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -33.20
G298 (kcal/mol) = -13.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(99); C4H7(50), C6H9(99); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(50)=C6H9(99) 1.360e+04 2.410 6.200
288. C4H7(50) + C3H5(32) C3H6(18) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -63.42
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C4H7(50)+C3H5(32)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000
289. C4H7(50) + C3H5(32) C#CC(38) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = -65.59
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C4H7(50)+C3H5(32)=C#CC(38)+CC1CC1(93) 1.138e+06 1.870 -1.110
290. C4H7(50) + C3H5(32) C3H4(41) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -18.63
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C3H5(32)=C3H4(41)+CC1CC1(93) 6.331e-04 4.436 5.225
291. C3H4(42) + CC1CC1(93) C4H7(50) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.2+5.9
Arrhenius(A=(2.88152e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -8.47
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C4H7(50)+C3H5(32) 2.882e+00 3.691 6.965
292. C4H7(50) + C3H5(32) C3H6(18) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.7+5.9+6.6
Arrhenius(A=(2040,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -6.13
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(91); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C3H5(32)=C3H6(18)+C4H6(91) 2.040e+03 3.100 8.820
293. C4H7(50) + C3H5(32) C7H12(100) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(100); C4H7(50), C7H12(100); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C4H7(50)+C3H5(32)=C7H12(100) 2.063e+13 0.097 -0.140
294. C4H7(28) + C4H7(50) C4H8(27) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -52.72
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(28)+C4H7(50)=C4H8(27)+C4H6(87) 8.430e+11 0.000 0.000
295. C4H7(28) + C4H7(50) C4H6(30) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -67.59
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(50), CC1CC1(93); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(50)=C4H6(30)+CC1CC1(93) 2.900e+12 0.000 0.000
296. C4H8(16) + C4H6(91) C4H7(28) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -72.74
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -70.29
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(91)=C4H7(28)+C4H7(50) 2.052e+14 -0.350 0.000
297. C4H8(57) + C4H6(91) C4H7(28) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -66.72
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H6(91)=C4H7(28)+C4H7(50) 6.330e+14 -0.700 0.000
298. C4H7(28) + C4H7(50) C4H6(55) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(50)=C4H6(55)+CC1CC1(93) 1.280e-03 4.340 9.700
299. C4H6(34) + CC1CC1(93) C4H7(28) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+CC1CC1(93)=C4H7(28)+C4H7(50) 2.124e-02 4.340 3.400
300. C4H8(27) + C4H6(91) C4H7(28) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -4.57
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(91), C4H7(50); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H6(91)=C4H7(28)+C4H7(50) 3.180e-03 4.340 9.900
301. C4H7(28) + C4H7(50) C8H14(101) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -21.85
S298 (cal/mol*K) = -38.61
G298 (kcal/mol) = -10.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(101); C4H7(50), C8H14(101); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C4H7(50)=C8H14(101) 1.020e+03 2.410 6.540
302. C4H7(28) + C4H7(50) C8H14(102) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = -11.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(102); C4H7(50), C8H14(102); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C4H7(50)=C8H14(102) 2.130e+03 2.410 4.750
303. C4H7(28) + C4H7(50) C8H14(103) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(103); C4H7(50), C8H14(103); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C4H7(50)=C8H14(103) 1.150e+13 0.000 0.000
304. C4H7(50) + C4H7(50) CC1CC1(93) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -52.63
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(50)+C4H7(50)=CC1CC1(93)+C4H6(87) 8.430e+11 0.000 0.000
305. C4H7(50) + C4H7(50) C4H6(91) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.1
Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = 4.66
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C4H7(50)=C4H6(91)+CC1CC1(93) 3.680e-03 4.340 7.000
306. C4H7(50) + C4H7(50) C8H14(104) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -73.62
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(104); C4H7(50), C8H14(104); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(50)+C4H7(50)=C8H14(104) 1.150e+13 0.000 0.000
307. C4H6(34) C4H6(30) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+3.4+5.3+6.3
Arrhenius(A=(1.87061e+10,'s^-1'), n=-0.305, Ea=(114.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38
! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(34), C4H6(30); ! Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C4H6(30) 1.871e+10 -0.305 27.375
308. C4H6(105) C4H6(30) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.9+9.3+9.5
Arrhenius(A=(7.77e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92
! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(105), C4H6(30); ! Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] ! Multiplied by reaction path degeneracy 3 C4H6(105)=C4H6(30) 7.770e+08 0.311 4.250
309. H(6) + C4H5(106) C4H6(30) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad]""")
H298 (kcal/mol) = -99.80
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -91.01
! Template reaction: R_Recombination ! Flux pairs: C4H5(106), C4H6(30); H(6), C4H6(30); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad] H(6)+C4H5(106)=C4H6(30) 3.479e+13 0.000 0.000
310. H(6) + C4H5(36) C4H6(30) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -30.19
G298 (kcal/mol) = -102.20
! Template reaction: R_Recombination ! Flux pairs: C4H5(36), C4H6(30); H(6), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;H_rad] H(6)+C4H5(36)=C4H6(30) 1.210e+14 0.000 0.000
311. C4H6(54) C4H6(30) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.002e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_01] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H6(54), C4H6(30); ! Exact match found for rate rule [Y_12_01] ! Multiplied by reaction path degeneracy 2 C4H6(54)=C4H6(30) 1.002e+08 0.000 0.000
313. CH2(7) + C4H7(28) C4H6(30) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.4+5.4+5.4
Arrhenius(A=(269072,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.47
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -78.29
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(28), C4H6(30); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H7(28)=C4H6(30)+CH3(4) 2.691e+11 0.000 0.000
314. CH2(7) + C4H7(52) C4H6(30) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -64.18
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(52), C4H6(30); ! Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H7(52)=C4H6(30)+CH3(4) 9.030e+13 0.000 0.000
315. C4H6(30) + CH3(4) C(3) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.5+4.8+5.7
Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.01
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -5.07
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_methyl] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C(3)+C4H5(106) 1.728e-02 4.340 8.200
316. C(3) + C4H5(36) C4H6(30) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -6.13
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H5(36), C4H6(30); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H5(36)=C4H6(30)+CH3(4) 2.236e-02 4.340 5.700
317. C4H6(30) + CH3(4) C5H9(107) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.1+5.0+5.6
Arrhenius(A=(26400,'cm^3/(mol*s)'), n=2.41, Ea=(29.539,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.01
S298 (cal/mol*K) = -28.91
G298 (kcal/mol) = -10.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(107); C4H6(30), C5H9(107); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(107) 2.640e+04 2.410 7.060
318. C4H6(30) + CH3(4) C5H9(108) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+6.0+6.4
Arrhenius(A=(47200,'cm^3/(mol*s)'), n=2.41, Ea=(10.5437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.86
S298 (cal/mol*K) = -32.53
G298 (kcal/mol) = -23.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(108); C4H6(30), C5H9(108); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(108) 4.720e+04 2.410 2.520
319. C2H4(9) + C4H7(28) C4H6(30) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H7(28)=C4H6(30)+C2H5(5) 4.000e+10 0.000 0.000
320. C2H4(9) + C4H7(52) C4H6(30) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H7(52)=C4H6(30)+C2H5(5) 3.000e+11 0.000 0.000
321. C4H6(30) + C2H5(5) C4H5(106) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C4H5(106)+ethane(1) 2.960e-03 4.340 9.700
322. C4H5(36) + ethane(1) C4H6(30) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+ethane(1)=C4H6(30)+C2H5(5) 4.248e-02 4.340 3.400
323. C4H6(30) + C2H5(5) C6H11(109) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(109); C4H6(30), C6H11(109); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(109) 2.680e+03 2.410 6.490
324. C4H6(30) + C2H5(5) C6H11(110) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(110); C4H6(30), C6H11(110); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(110) 4.780e+03 2.410 1.950
326. C4H6(30) + H(6) H2(12) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.6+6.8+7.5
Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = 5.90
G298 (kcal/mol) = -6.16
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;H_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+H(6)=H2(12)+C4H5(106) 7.300e-01 4.340 6.100
327. H2(12) + C4H5(36) C4H6(30) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.4+5.9
Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -5.03
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H5(36), C4H6(30); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H5(36)=C4H6(30)+H(6) 9.460e+03 2.560 5.030
330. C2H5(5) + C4H5(36) C2H4(8) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -72.14
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H5(36)=C2H4(8)+C4H6(30) 4.560e+14 -0.700 0.000
331. C6H10(111) C2H4(8) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.58
S298 (cal/mol*K) = 25.79
G298 (kcal/mol) = -41.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(111), C2H4(8); C6H10(111), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(111)=C2H4(8)+C4H6(30) 1.000e+13 0.000 0.000
332. C6H10(70) C2H4(8) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = 22.17
G298 (kcal/mol) = -54.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(70), C2H4(8); C6H10(70), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(70)=C2H4(8)+C4H6(30) 1.000e+13 0.000 0.000
333. C2H4(8) + C4H6(30) C6H10(112) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2-1.3+0.7+1.7
Arrhenius(A=(7424.73,'m^3/(mol*s)'), n=0.245, Ea=(112.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -39.63
S298 (cal/mol*K) = -43.48
G298 (kcal/mol) = -26.67
! Template reaction: Diels_alder_addition ! Flux pairs: C2H4(8), C6H10(112); C4H6(30), C6H10(112); ! Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + ! [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C4H6(30)=C6H10(112) 7.425e+09 0.245 26.875
334. C2H4(8) + C4H6(30) C6H10(113) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9-3.3-0.1+1.4
Arrhenius(A=(1.6608e+12,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] Multiplied by reaction path degeneracy 24""")
H298 (kcal/mol) = -13.82
S298 (cal/mol*K) = -37.12
G298 (kcal/mol) = -2.76
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H10(113); C4H6(30), C6H10(113); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 24 C2H4(8)+C4H6(30)=C6H10(113) 1.661e+12 0.000 43.720
336. C4H7(28) + C3H6(20) C3H7(14) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H6(20)=C3H7(14)+C4H6(30) 2.000e+10 0.000 0.000
337. C3H6(20) + C4H7(52) C3H7(14) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C3H7(14)+C4H6(30) 1.500e+11 0.000 0.000
338. C4H7(28) + C3H6(21) C3H7(14) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C3H6(21)=C3H7(14)+C4H6(30) 5.800e+12 0.000 0.000
339. C3H6(21) + C4H7(52) C3H7(14) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H7(52)=C3H7(14)+C4H6(30) 1.380e+14 -0.350 0.000
340. C3H7(14) + C4H6(30) CCC(10) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(30)=CCC(10)+C4H5(106) 2.960e-03 4.340 9.700
341. CCC(10) + C4H5(36) C3H7(14) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H5(36)=C3H7(14)+C4H6(30) 1.866e-04 4.870 3.500
342. C3H7(14) + C4H6(30) C7H13(114) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(114); C4H6(30), C7H13(114); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(30)=C7H13(114) 2.680e+03 2.410 6.490
343. C3H7(14) + C4H6(30) C7H13(115) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(115); C4H6(30), C7H13(115); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(30)=C7H13(115) 4.780e+03 2.410 1.950
344. C4H7(28) + C2H2(26) C4H6(30) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -78.80
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(28), C2H3(13); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C2H2(26)=C4H6(30)+C2H3(13) 4.000e+10 0.000 0.000
345. C2H2(26) + C4H7(52) C4H6(30) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -64.69
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(52), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C2H2(26)+C4H7(52)=C4H6(30)+C2H3(13) 3.000e+11 0.000 0.000
346. C4H6(30) + C2H3(13) C2H4(8) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.5+6.2
Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H3(13)=C2H4(8)+C4H5(106) 1.864e-02 4.340 3.700
347. C2H4(8) + C4H5(36) C4H6(30) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H5(36), C4H6(30); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C4H5(36)=C4H6(30)+C2H3(13) 3.700e-02 4.340 6.100
348. C4H6(30) + C2H3(13) C6H9(116) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.8+5.4+5.9
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(116); C4H6(30), C6H9(116); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H3(13)=C6H9(116) 1.810e+04 2.410 3.230
349. C4H6(30) + C2H3(13) C6H9(117) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.6+6.3+6.7
Arrhenius(A=(490,'cm^3/(mol*s)'), n=3.08, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(117); C4H6(30), C6H9(117); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H3(13)=C6H9(117) 4.900e+02 3.080 1.400
350. C4H5(36) + C2H3(13) C#C(25) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C2H3(13)=C#C(25)+C4H6(30) 6.447e+06 1.902 -1.131
351. C6H8(118) C#C(25) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.79
S298 (cal/mol*K) = 25.04
G298 (kcal/mol) = -40.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(118), C#C(25); C6H8(118), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(118)=C#C(25)+C4H6(30) 1.000e+13 0.000 0.000
352. C6H8(119) C#C(25) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.55
S298 (cal/mol*K) = 23.16
G298 (kcal/mol) = -53.46
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(119), C#C(25); C6H8(119), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(119)=C#C(25)+C4H6(30) 1.000e+13 0.000 0.000
353. C#C(25) + C4H6(30) C6H8(120) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -38.34
G298 (kcal/mol) = -42.22
! Template reaction: Diels_alder_addition ! Flux pairs: C#C(25), C6H8(120); C4H6(30), C6H8(120); ! Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C#C(25)+C4H6(30)=C6H8(120) 4.880e-01 2.980 28.100
354. C4H7(28) + C3H4(41) C4H6(30) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.30
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -48.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(28), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H4(41)=C4H6(30)+C3H5(32) 2.900e+12 0.000 -0.130
355. C4H7(52) + C3H4(41) C4H6(30) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -34.85
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(52), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H4(41)=C4H6(30)+C3H5(32) 6.870e+13 -0.350 -0.130
356. C4H6(30) + C3H5(32) C3H6(18) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.5+6.2
Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -11.61
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(32)=C3H6(18)+C4H5(106) 1.864e-02 4.340 3.700
357. C4H6(30) + C3H5(32) C3H6(18) + C4H5(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(36); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H5(32)=C3H6(18)+C4H5(36) 3.700e-02 4.340 6.100
358. C4H6(30) + C3H5(32) C7H11(121) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.8+5.4+5.9
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(121); C4H6(30), C7H11(121); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(32)=C7H11(121) 1.810e+04 2.410 3.230
359. C4H6(30) + C3H5(32) C7H11(122) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.6+6.3+6.7
Arrhenius(A=(490,'cm^3/(mol*s)'), n=3.08, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(122); C4H6(30), C7H11(122); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(32)=C7H11(122) 4.900e+02 3.080 1.400
360. C4H7(28) + C4H6(54) C4H7(28) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(54)=C4H7(28)+C4H6(30) 2.000e+10 0.000 0.000
361. C4H7(52) + C4H6(54) C4H7(28) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -26.88
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = -28.52
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(52), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H7(28)+C4H6(30) 1.500e+11 0.000 0.000
362. C4H7(28) + C4H6(34) C4H7(28) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(34)=C4H7(28)+C4H6(30) 2.420e+12 0.000 0.000
363. C4H7(52) + C4H6(34) C4H7(28) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(52), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(34)=C4H7(28)+C4H6(30) 4.560e+14 -0.700 0.000
364. C4H8(16) + C4H5(36) C4H7(28) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -76.01
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H5(36)=C4H7(28)+C4H6(30) 4.840e+12 0.000 0.000
365. C4H8(57) + C4H5(36) C4H7(28) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -72.44
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H5(36)=C4H7(28)+C4H6(30) 4.560e+14 -0.700 0.000
366. C4H7(28) + C4H6(30) C4H8(27) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -0.90
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(30)=C4H8(27)+C4H5(106) 2.960e-03 4.340 9.700
367. C4H8(27) + C4H5(36) C4H7(28) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H5(36), C4H6(30); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H5(36)=C4H7(28)+C4H6(30) 2.124e-02 4.340 3.400
368. C4H7(28) + C4H6(30) C8H13(123) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(123); C4H6(30), C8H13(123); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(30)=C8H13(123) 2.680e+03 2.410 6.490
369. C4H7(28) + C4H6(30) C8H13(124) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(124); C4H6(30), C8H13(124); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(30)=C8H13(124) 4.780e+03 2.410 1.950
370. C8H13(125) C4H7(28) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.70
S298 (cal/mol*K) = 26.61
G298 (kcal/mol) = -41.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(125), C4H7(28); C8H13(125), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(125)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000
371. C8H13(126) C4H7(28) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.55
S298 (cal/mol*K) = 22.99
G298 (kcal/mol) = -54.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(126), C4H7(28); C8H13(126), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(126)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000
372. C8H13(127) C4H7(28) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.91
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = -44.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(127), C4H7(28); C8H13(127), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(127)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000
373. C8H13(128) C4H7(28) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -57.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(128), C4H7(28); C8H13(128), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(128)=C4H7(28)+C4H6(30) 1.000e+13 0.000 0.000
374. C4H7(28) + C4H6(30) C8H13(129) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1-1.5+0.4+1.3
Arrhenius(A=(12635.9,'m^3/(mol*s)'), n=0, Ea=(106.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -48.46
G298 (kcal/mol) = -24.66
! Template reaction: Diels_alder_addition ! Flux pairs: C4H7(28), C8H13(129); C4H6(30), C8H13(129); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C4H6(30)=C8H13(129) 1.264e+10 0.000 25.535
375. C4H7(28) + C4H6(30) C8H13(130) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(130); C4H6(30), C8H13(130); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H7(28)+C4H6(30)=C8H13(130) 5.536e+11 0.000 43.720
376. C4H7(28) + C4H6(30) C8H13(131) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(131); C4H6(30), C8H13(131); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H7(28)+C4H6(30)=C8H13(131) 5.536e+11 0.000 43.720
377. C4H7(28) + C4H6(91) C4H6(30) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -72.25
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(91)=C4H6(30)+C4H7(50) 1.026e+14 -0.350 0.000
378. C4H7(52) + C4H6(91) C4H6(30) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.8
Arrhenius(A=(9.74423e+06,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -60.69
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -58.15
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(52), C4H6(30); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(91)=C4H6(30)+C4H7(50) 9.744e+12 -0.350 0.000
379. C4H6(30) + C4H7(50) CC1CC1(93) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -0.81
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=CC1CC1(93)+C4H5(106) 2.960e-03 4.340 9.700
380. C4H5(36) + CC1CC1(93) C4H6(30) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.2+5.3+6.0
Arrhenius(A=(1.40773e-09,'m^3/(mol*s)'), n=4.605, Ea=(14.4348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -10.38
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H5(36), C4H6(30); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+CC1CC1(93)=C4H6(30)+C4H7(50) 1.408e-03 4.605 3.450
381. C4H6(30) + C4H7(50) C8H13(132) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = -7.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(132); C4H6(30), C8H13(132); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(132) 2.680e+03 2.410 6.490
382. C4H6(30) + C4H7(50) C8H13(133) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -20.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(133); C4H6(30), C8H13(133); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(133) 4.780e+03 2.410 1.950
383. C4H7(28) + C4H5(36) C4H6(30) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = -77.97
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H5(36)=C4H6(30)+C4H6(30) 2.420e+12 0.000 0.000
384. C4H7(52) + C4H5(36) C4H6(30) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -63.87
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H5(36)=C4H6(30)+C4H6(30) 4.560e+14 -0.700 0.000
385. C8H12(134) C4H6(30) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -24.47
S298 (cal/mol*K) = 30.16
G298 (kcal/mol) = -33.46
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(134), C4H6(30); C8H12(134), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(134)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000
386. C8H12(135) C4H6(30) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.32
S298 (cal/mol*K) = 25.16
G298 (kcal/mol) = -45.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(135), C4H6(30); C8H12(135), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(135)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000
387. C8H12(136) C4H6(30) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = -59.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(136), C4H6(30); C8H12(136), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(136)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000
388. C4H6(30) + C4H6(30) C8H12(137) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8-0.5+1.3+2.2
Arrhenius(A=(7.128e+10,'cm^3/(mol*s)'), n=0, Ea=(102.257,'kJ/mol'), T0=(1,'K'), Tmin=(464,'K'), Tmax=(557,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -34.89
S298 (cal/mol*K) = -43.14
G298 (kcal/mol) = -22.03
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H12(137); C4H6(30), C8H12(137); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(137) 7.128e+10 0.000 24.440
389. C4H6(30) + C4H6(30) C8H12(138) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(138); C4H6(30), C8H12(138); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(138) 5.536e+11 0.000 43.720
390. C4H6(30) + C4H6(30) C8H12(139) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(139); C4H6(30), C8H12(139); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(139) 5.536e+11 0.000 43.720
391. H(6) + C4H6(140) C4H7(52) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.1+7.7+8.0
Arrhenius(A=(1.092e+09,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-CsH;HJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -26.59
G298 (kcal/mol) = -50.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(140), C4H7(52); H(6), C4H7(52); ! Exact match found for rate rule [Ca_Cds-CsH;HJ] ! Multiplied by reaction path degeneracy 2 H(6)+C4H6(140)=C4H7(52) 1.092e+09 1.640 3.780
392. C4H7(52) C4H7(89) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-0.2+3.9+6.1
Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd]""")
H298 (kcal/mol) = 26.59
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 26.33
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(52), C4H7(89); ! Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd] C4H7(52)=C4H7(89) 1.050e+08 1.192 54.000
393. C4H7(53) C4H7(52) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+4.6+7.6+9.2
Arrhenius(A=(6.48e+09,'s^-1'), n=1.12, Ea=(164.85,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49
! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(52); ! Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(53)=C4H7(52) 6.480e+09 1.120 39.400
394. C4H7(33) C4H7(52) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+4.9+7.6+8.9
Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(52); ! Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(33)=C4H7(52) 1.846e+10 0.740 34.700
395. H(6) + C4H6(54) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -24.29
G298 (kcal/mol) = -80.96
! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(52) 1.142e+13 0.062 -0.244
396. H(6) + C4H6(141) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C4H6(141), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(141)=C4H7(52) 1.142e+13 0.062 -0.244
397. H(6) + C4H6(105) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")
H298 (kcal/mol) = -104.60
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = -95.26
! Template reaction: R_Recombination ! Flux pairs: C4H6(105), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(105)=C4H7(52) 3.479e+13 0.000 0.000
398. CH2(2) + C3H5(40) C4H7(52) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.1+7.0+6.9
Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(-3.91204,'kJ/mol'), T0=(1,'K'), comment="""carbene;Cd_pri from training reaction 5 Exact match found for rate rule [carbene;Cd_pri] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C4H7(52); C3H5(40), C4H7(52); ! carbene;Cd_pri from training reaction 5 ! Exact match found for rate rule [carbene;Cd_pri] ! Multiplied by reaction path degeneracy 4 CH2(2)+C3H5(40)=C4H7(52) 7.940e+13 -0.324 -0.935
399. C4H7(142) C4H7(52) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.5+7.7+9.3
Arrhenius(A=(1.464e+10,'s^-1'), n=1.12, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: intra_H_migration ! Flux pairs: C4H7(142), C4H7(52); ! Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(142)=C4H7(52) 1.464e+10 1.120 41.300
400. CH3(4) + C3H4(41) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;C_methyl]""")
H298 (kcal/mol) = -95.26
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -82.83
! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C4H7(52); CH3(4), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;C_methyl] CH3(4)+C3H4(41)=C4H7(52) 1.901e+13 0.000 0.000
401. H(6) + C4H6(143) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C4H6(143), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(143)=C4H7(52) 3.479e+13 0.000 0.000
402. C2H5(5) + C4H8(57) C4H7(52) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.6+6.6
Arrhenius(A=(9.22706e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H5(5)+C4H8(57)=C4H7(52)+ethane(1) 9.227e+12 -0.070 1.200
403. C2H5(5) + C4H8(144) C4H7(52) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C4H8(144)=C4H7(52)+ethane(1) 1.380e+14 -0.350 0.000
404. C4H8(27) + C2H5(5) C4H7(52) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.5+5.2
Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -13.70
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C2H5(5)=C4H7(52)+ethane(1) 1.806e-03 4.340 3.500
405. C2H5(5) + C4H8(145) C4H7(52) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C4H8(145)=C4H7(52)+ethane(1) 2.900e+12 0.000 0.000
406. C2H5(5) + C4H8(43) C4H7(52) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.2+4.3+5.0
Arrhenius(A=(0.00174,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C4H8(43)=C4H7(52)+ethane(1) 1.740e-03 4.340 5.000
407. CH3(4) + C4H7(52) C(3) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.6+5.8
Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cdpri_Csrad]""")
H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -45.92
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_methyl;Cdpri_Csrad] CH3(4)+C4H7(52)=C(3)+C4H6(140) 3.010e+12 0.000 6.000
408. CH2(7) + C4H8(57) CH3(4) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.61586e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(57)=CH3(4)+C4H7(52) 1.616e+13 0.000 0.000
409. CH2(7) + C4H8(144) CH3(4) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.22
S298 (cal/mol*K) = -13.80
G298 (kcal/mol) = -84.11
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(144), C4H7(52); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C4H8(144)=CH3(4)+C4H7(52) 1.806e+14 0.000 0.000
410. CH2(7) + C4H8(27) CH3(4) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.68
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -24.72
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(27)=CH3(4)+C4H7(52) 5.080e-04 4.590 7.160
411. C(3) + C4H6(105) CH3(4) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.21
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(105), C4H7(52); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(105)=CH3(4)+C4H7(52) 2.236e-02 4.340 5.700
412. CH3(4) + C4H7(52) C5H10(146) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.7+5.3
Arrhenius(A=(0.00561445,'m^3/(mol*s)'), n=2.48779, Ea=(25.9734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-HHH]""")
H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -26.82
G298 (kcal/mol) = -1.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(146); C4H7(52), C5H10(146); ! Estimated using an average for rate rule [Cds_Cds;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(146) 5.614e+03 2.488 6.208
413. CH3(4) + C4H7(52) C5H10(147) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.8+5.3
Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")
H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = -22.27
G298 (kcal/mol) = -3.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(147); C4H7(52), C5H10(147); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(147) 2.847e+04 2.281 6.473
414. CH3(4) + C4H7(52) C5H10(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs]""")
H298 (kcal/mol) = -74.80
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -63.87
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(148); C4H7(52), C5H10(148); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs] CH3(4)+C4H7(52)=C5H10(148) 2.920e+13 0.180 0.124
415. CH2(7) + C4H8(145) CH3(4) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(145), C4H7(52); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(145)=CH3(4)+C4H7(52) 3.620e+12 0.000 0.000
416. CH2(7) + C4H8(43) CH3(4) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -22.57
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -22.38
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+C4H8(43)=CH3(4)+C4H7(52) 5.838e+00 3.867 5.322
417. CH3(4) + C4H7(52) C(3) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(4)+C4H7(52)=C(3)+C4H6(143) 9.150e-03 4.340 8.400
418. CH3(4) + C4H7(52) C5H10(149) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.8+5.3
Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")
H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -27.12
G298 (kcal/mol) = -0.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(149); C4H7(52), C5H10(149); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(149) 2.847e+04 2.281 6.473
419. CH3(4) + C4H7(52) C5H10(44) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cd]""")
H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -65.37
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(44); C4H7(52), C5H10(44); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cd] CH3(4)+C4H7(52)=C5H10(44) 1.020e+14 -0.320 -0.130
420. C2H5(5) + C4H7(52) C4H6(140) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C2H5(5)+C4H7(52)=C4H6(140)+ethane(1) 9.640e+11 0.000 6.000
421. C2H5(5) + C4H7(52) C2H4(8) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -47.74
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(27); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C2H4(8)+C4H8(27) 2.356e+12 -0.117 -0.275
422. C2H4(9) + C4H8(57) C2H5(5) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.5+7.6
Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C4H8(57)=C2H5(5)+C4H7(52) 4.302e+11 0.608 0.456
423. C2H4(9) + C4H8(144) C2H5(5) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C4H8(144)=C2H5(5)+C4H7(52) 6.673e+13 -0.192 -0.001
424. C4H6(105) + ethane(1) C2H5(5) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(105)+ethane(1)=C2H5(5)+C4H7(52) 4.248e-02 4.340 3.400
425. C2H5(5) + C4H7(52) C6H12(150) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(150); C4H7(52), C6H12(150); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(150) 1.399e+03 2.421 5.401
426. C2H5(5) + C4H7(52) C6H12(151) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(151); C4H7(52), C6H12(151); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(151) 3.194e+03 2.443 5.124
427. C2H5(5) + C4H7(52) C6H12(152) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(152); C4H7(52), C6H12(152); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C2H5(5)+C4H7(52)=C6H12(152) 9.793e+14 -0.525 -0.250
428. C2H5(5) + C4H7(52) C2H4(8) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -50.08
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C2H4(8)+C4H8(43) 6.870e+13 -0.350 -0.130
429. C2H4(9) + C4H8(145) C2H5(5) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H8(145)=C2H5(5)+C4H7(52) 4.727e+11 0.419 0.065
430. C4H6(143) + ethane(1) C2H5(5) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.6+6.3
Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(143), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(143)+ethane(1)=C2H5(5)+C4H7(52) 2.388e-02 4.340 4.100
431. C2H5(5) + C4H7(52) C6H12(153) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(153); C4H7(52), C6H12(153); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(153) 3.194e+03 2.443 5.124
432. C2H5(5) + C4H7(52) C6H12(46) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(46); C4H7(52), C6H12(46); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C2H5(5)+C4H7(52)=C6H12(46) 2.050e+13 0.000 -0.130
433. CH3(4) + C4H8(57) C(3) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.8
Arrhenius(A=(257574,'m^3/(mol*s)'), n=0.46, Ea=(5.49382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methyl;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_methyl;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH3(4)+C4H8(57)=C(3)+C4H7(52) 2.576e+11 0.460 1.313
434. CH3(4) + C4H8(144) C(3) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -82.26
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = -77.66
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH3(4)+C4H8(144)=C(3)+C4H7(52) 1.314e+15 -0.680 0.000
435. C(3) + C4H7(52) C4H8(27) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+0.2+2.8+4.2
Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = 18.27
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(52), C4H8(27); ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(52)=C4H8(27)+CH3(4) 4.240e-02 4.340 24.900
436. CH3(4) + C4H8(145) C(3) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH3(4)+C4H8(145)=C(3)+C4H7(52) 2.300e+13 -0.320 0.000
437. CH3(4) + C4H8(43) C(3) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.3+5.6+6.4
Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -15.93
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 CH3(4)+C4H8(43)=C(3)+C4H7(52) 1.440e-01 4.250 7.530
438. H(6) + C4H7(52) H2(12) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.13
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -47.02
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(140); ! Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(52)=H2(12)+C4H6(140) 7.240e+12 0.000 6.000
439. H2(12) + C4H6(105) H(6) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.4+5.9
Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 1.92
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(105), C4H7(52); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H6(105)=H(6)+C4H7(52) 9.460e+03 2.560 5.030
440. H(6) + C4H7(52) C4H8(57) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.2+6.6+6.8
Arrhenius(A=(21532.1,'m^3/(mol*s)'), n=0.855965, Ea=(12.8873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]""")
H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(52), C4H8(57); ! Estimated using an average for rate rule [Cds_Cds;HJ] H(6)+C4H7(52)=C4H8(57) 2.153e+10 0.856 3.080
441. H(6) + C4H7(52) C4H8(144) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.9+6.1
Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")
H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = -18.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(144); C4H7(52), C4H8(144); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(144) 1.513e+12 0.167 5.740
442. H(6) + C4H7(52) C4H8(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs]""")
H298 (kcal/mol) = -85.09
S298 (cal/mol*K) = -24.45
G298 (kcal/mol) = -77.80
! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(52), C4H8(27); ! Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs] H(6)+C4H7(52)=C4H8(27) 2.920e+13 0.180 0.124
443. H(6) + C4H7(52) H2(12) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(6)+C4H7(52)=H2(12)+C4H6(143) 3.860e-01 4.340 6.300
444. H(6) + C4H7(52) C4H8(145) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.9+6.1
Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")
H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(145); C4H7(52), C4H8(145); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(145) 1.513e+12 0.167 5.740
445. H(6) + C4H7(52) C4H8(43) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.04
G298 (kcal/mol) = -80.14
! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(43); C4H7(52), C4H8(43); ! Exact match found for rate rule [H_rad;C_rad/H2/Cd] H(6)+C4H7(52)=C4H8(43) 2.920e+13 0.180 0.124
446. C4H8(57) + C2H3(13) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(57), C2H4(8); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C2H3(13)=C2H4(8)+C4H7(52) 2.584e+13 -0.140 1.200
447. C4H8(144) + C2H3(13) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -83.38
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(144), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C2H3(13)=C2H4(8)+C4H7(52) 9.120e+14 -0.700 0.000
448. C2H5(5) + C4H6(54) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -50.90
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C2H4(8)+C4H7(52) 1.668e+13 -0.192 -0.001
449. C2H5(5) + C4H6(105) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -65.19
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(105)=C2H4(8)+C4H7(52) 4.560e+14 -0.700 0.000
450. C4H8(27) + C2H3(13) C2H4(8) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -23.99
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C2H3(13)=C2H4(8)+C4H7(52) 1.692e-02 4.340 -1.200
451. C2H4(8) + C4H7(52) C6H11(154) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+3.8+4.6
Arrhenius(A=(7680,'cm^3/(mol*s)'), n=2.41, Ea=(48.8691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.36
S298 (cal/mol*K) = -29.93
G298 (kcal/mol) = 0.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(154); C4H7(52), C6H11(154); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(154) 7.680e+03 2.410 11.680
452. C6H11(155) C2H4(8) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = 15.53
G298 (kcal/mol) = -60.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(155), C2H4(8); C6H11(155), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(155)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000
453. C6H11(156) C2H4(8) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.08
G298 (kcal/mol) = -64.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(156), C2H4(8); C6H11(156), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(156)=C2H4(8)+C4H7(52) 2.000e+13 0.000 0.000
454. C2H4(8) + C4H7(52) C6H11(157) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-3.6-0.5+1.1
Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -35.03
G298 (kcal/mol) = 5.77
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(157); C4H7(52), C6H11(157); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C4H7(52)=C6H11(157) 8.304e+11 0.000 43.720
455. C4H8(145) + C2H3(13) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(145), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C2H3(13)=C2H4(8)+C4H7(52) 2.420e+12 0.000 0.000
456. C4H8(43) + C2H3(13) C2H4(8) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -21.65
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H3(13)=C2H4(8)+C4H7(52) 1.332e-02 4.340 0.100
457. C2H4(8) + C4H7(52) C6H11(158) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.3+4.6+5.3
Arrhenius(A=(44200,'cm^3/(mol*s)'), n=2.41, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = -28.08
G298 (kcal/mol) = -0.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(158); C4H7(52), C6H11(158); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(158) 4.420e+04 2.410 11.920
458. C6H11(159) C2H4(8) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.38
G298 (kcal/mol) = -64.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(159), C2H4(8); C6H11(159), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(159)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000
459. C2H4(8) + C4H7(52) C6H11(160) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 7.19
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(160); C4H7(52), C6H11(160); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C4H7(52)=C6H11(160) 5.536e+11 0.000 43.720
460. H(6) + C4H8(57) H2(12) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(925739,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 H(6)+C4H8(57)=H2(12)+C4H7(52) 9.257e+11 0.550 0.023
461. H(6) + C4H8(144) H2(12) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.332e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -81.66
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -78.76
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(144), C4H7(52); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 H(6)+C4H8(144)=H2(12)+C4H7(52) 4.332e+13 0.000 0.000
462. H2(12) + C4H7(52) C4H8(27) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+0.8+3.2+4.6
Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 19.37
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(52), C4H8(27); ! Exact match found for rate rule [H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(52)=C4H8(27)+H(6) 4.580e-02 4.340 22.200
463. H(6) + C4H8(145) H2(12) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(145), C4H7(52); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H8(145)=H2(12)+C4H7(52) 7.240e+12 0.000 0.000
464. H(6) + C4H8(43) H2(12) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+6.3+7.2+7.7
Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -17.03
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] ! Multiplied by reaction path degeneracy 6 H(6)+C4H8(43)=H2(12)+C4H7(52) 6.720e+03 3.140 4.290
465. C3H7(14) + C4H7(52) CCC(10) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=CCC(10)+C4H6(30) 6.900e+13 -0.350 0.000
466. C3H7(14) + C4H7(52) CCC(10) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H7(14)+C4H7(52)=CCC(10)+C4H6(140) 9.640e+11 0.000 6.000
467. C3H7(14) + C4H7(52) C4H8(27) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.00
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -51.25
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C4H8(27)+C3H6(18) 1.526e+12 0.000 -0.550
468. C3H6(20) + C4H8(57) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(52) 2.151e+11 0.608 0.456
469. C3H6(20) + C4H8(144) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -70.53
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(14)+C4H7(52) 3.336e+13 -0.192 -0.001
470. C3H6(21) + C4H8(57) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.9+6.9
Arrhenius(A=(1.84541e+07,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(52) 1.845e+13 -0.070 1.200
471. C3H6(21) + C4H8(144) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(2.76e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H6(21)+C4H8(144)=C3H7(14)+C4H7(52) 2.760e+14 -0.350 0.000
472. C3H7(14) + C4H7(52) C4H8(27) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+0.8+3.1+4.4
Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 16.01
S298 (cal/mol*K) = 5.01
G298 (kcal/mol) = 14.52
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=C4H8(27)+C3H6(21) 2.700e-02 4.340 21.300
473. CCC(10) + C4H6(105) C3H7(14) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H6(105)=C3H7(14)+C4H7(52) 1.866e-04 4.870 3.500
474. C3H7(14) + C4H7(52) C7H14(161) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(161); C4H7(52), C7H14(161); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(161) 1.399e+03 2.421 5.401
475. C3H7(14) + C4H7(52) C7H14(162) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(162); C4H7(52), C7H14(162); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(162) 3.194e+03 2.443 5.124
476. C3H7(14) + C4H7(52) C7H14(163) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(163); C4H7(52), C7H14(163); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C3H7(14)+C4H7(52)=C7H14(163) 9.793e+14 -0.525 -0.250
477. C3H7(14) + C4H7(52) C3H6(18) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -53.59
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C3H6(18)+C4H8(43) 2.900e+12 0.000 -0.130
478. C3H6(20) + C4H8(145) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(14)+C4H7(52) 2.363e+11 0.419 0.065
479. C3H6(21) + C4H8(145) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H8(145)=C3H7(14)+C4H7(52) 5.800e+12 0.000 0.000
480. C3H6(21) + C4H8(43) C3H7(14) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.5+4.6+5.3
Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C3H6(21)+C4H8(43)=C3H7(14)+C4H7(52) 3.480e-03 4.340 5.000
481. C3H7(14) + C4H7(52) CCC(10) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(52)=CCC(10)+C4H6(143) 1.280e-03 4.340 9.700
482. C3H7(14) + C4H7(52) C7H14(164) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(164); C4H7(52), C7H14(164); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(164) 3.194e+03 2.443 5.124
483. C3H7(14) + C4H7(52) C7H14(165) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(165); C4H7(52), C7H14(165); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H7(14)+C4H7(52)=C7H14(165) 2.050e+13 0.000 -0.130
484. C4H7(52) + C2H3(13) C2H4(8) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H7(52)+C2H3(13)=C2H4(8)+C4H6(140) 2.410e+12 0.000 6.000
485. C4H7(52) + C2H3(13) C#C(25) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -50.74
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -49.07
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C2H3(13)=C#C(25)+C4H8(27) 1.526e+12 0.000 -0.550
486. C2H2(26) + C4H8(57) C4H7(52) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.5+7.6
Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H2(26)+C4H8(57)=C4H7(52)+C2H3(13) 4.302e+11 0.608 0.456
487. C2H2(26) + C4H8(144) C4H7(52) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -13.55
G298 (kcal/mol) = -84.62
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(144), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+C4H8(144)=C4H7(52)+C2H3(13) 6.673e+13 -0.192 -0.001
488. C4H8(27) + C2H2(26) C4H7(52) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.2+4.5+5.4
Arrhenius(A=(0.001016,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -25.22
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 C4H8(27)+C2H2(26)=C4H7(52)+C2H3(13) 1.016e-03 4.590 7.160
489. C4H7(52) + C2H3(13) C2H4(8) + C4H6(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -6.54
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C2H3(13)=C2H4(8)+C4H6(105) 1.850e-02 4.340 6.100
490. C4H7(52) + C2H3(13) C6H10(166) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(166); C4H7(52), C6H10(166); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C4H7(52)+C2H3(13)=C6H10(166) 9.722e+03 2.409 1.955
491. C4H7(52) + C2H3(13) C6H10(167) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(167); C4H7(52), C6H10(167); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C2H3(13)=C6H10(167) 1.308e+04 2.410 3.043
492. C4H7(52) + C2H3(13) C6H10(168) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs]""")
H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(168); C4H7(52), C6H10(168); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C4H7(52)+C2H3(13)=C6H10(168) 2.920e+13 0.180 0.124
493. C4H7(52) + C2H3(13) C#C(25) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -51.41
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C2H3(13)=C#C(25)+C4H8(43) 2.277e+06 1.870 -1.110
494. C2H2(26) + C4H8(145) C4H7(52) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(145), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C4H8(145)=C4H7(52)+C2H3(13) 4.727e+11 0.419 0.065
495. C2H2(26) + C4H8(43) C4H7(52) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.5+6.6+7.3
Arrhenius(A=(1.16753e-05,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -22.88
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+C4H8(43)=C4H7(52)+C2H3(13) 1.168e+01 3.867 5.322
496. C4H7(52) + C2H3(13) C2H4(8) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C4H7(52)+C2H3(13)=C2H4(8)+C4H6(143) 8.420e-01 3.500 9.670
497. C4H7(52) + C2H3(13) C6H10(169) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(169); C4H7(52), C6H10(169); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C2H3(13)=C6H10(169) 1.308e+04 2.410 3.043
498. C4H7(52) + C2H3(13) C6H10(170) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(170); C4H7(52), C6H10(170); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C4H7(52)+C2H3(13)=C6H10(170) 5.870e+13 -0.033 -0.010
499. C4H6(54) + C2H3(13) C#C(25) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -52.23
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C2H3(13)=C#C(25)+C4H7(52) 1.295e+11 0.321 1.090
500. C4H6(105) + C2H3(13) C#C(25) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.25
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = -66.52
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C2H3(13)=C#C(25)+C4H7(52) 6.447e+06 1.902 -1.131
501. C4H8(27) + C2H(31) C#C(25) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -45.69
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C2H(31)=C#C(25)+C4H7(52) 5.080e-04 4.590 7.160
502. C#C(25) + C4H7(52) C6H9(171) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.8+4.2+4.9
Arrhenius(A=(24600,'cm^3/(mol*s)'), n=2.41, Ea=(53.6389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.24
S298 (cal/mol*K) = -30.92
G298 (kcal/mol) = -0.03
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(171); C4H7(52), C6H9(171); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(52)=C6H9(171) 2.460e+04 2.410 12.820
503. C6H9(172) C#C(25) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.08
S298 (cal/mol*K) = 14.80
G298 (kcal/mol) = -59.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(172), C#C(25); C6H9(172), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(172)=C#C(25)+C4H7(52) 1.000e+13 0.000 0.000
504. C6H9(173) C#C(25) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.35
G298 (kcal/mol) = -61.51
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(173), C#C(25); C6H9(173), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(173)=C#C(25)+C4H7(52) 2.000e+13 0.000 0.000
505. C2H(31) + C4H8(43) C#C(25) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+C4H8(43)=C#C(25)+C4H7(52) 5.838e+00 3.867 5.322
506. C#C(25) + C4H7(52) C6H9(174) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.8+5.1+5.8
Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2.26, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-H;CsJ-CdHH from training reaction 44 Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -1.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(174); C4H7(52), C6H9(174); ! Ct-H_Ct-H;CsJ-CdHH from training reaction 44 ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C4H7(52)=C6H9(174) 4.760e+05 2.260 12.300
507. C6H9(175) C#C(25) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.65
G298 (kcal/mol) = -61.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(175), C#C(25); C6H9(175), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(175)=C#C(25)+C4H7(52) 1.000e+13 0.000 0.000
509. C4H7(52) + C3H5(32) C3H6(18) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -52.46
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H7(52)+C3H5(32)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000
510. C4H7(52) + C3H5(32) C4H8(27) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -51.57
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C4H7(52)+C3H5(32)=C4H8(27)+C#CC(38) 7.630e+11 0.000 -0.550
511. C4H8(57) + C3H4(41) C4H7(52) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(57), C3H5(32); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H4(41)=C4H7(52)+C3H5(32) 8.351e+12 -0.070 1.122
512. C4H8(144) + C3H4(41) C4H7(52) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -54.78
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(144), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H4(41)=C4H7(52)+C3H5(32) 1.374e+14 -0.350 -0.130
513. C4H7(52) + C3H5(32) C4H8(27) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+1.1+3.0+4.1
Arrhenius(A=(3.23846e-09,'m^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.49
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -4.61
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(32)=C4H8(27)+C3H4(41) 3.238e-03 4.340 15.700
514. C4H8(27) + C3H4(42) C4H7(52) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H4(42)=C4H7(52)+C3H5(32) 5.080e-04 4.590 7.160
515. C4H7(52) + C3H5(32) C3H6(18) + C4H6(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H5(32)=C3H6(18)+C4H6(105) 1.850e-02 4.340 6.100
516. C4H7(52) + C3H5(32) C7H12(176) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(176); C4H7(52), C7H12(176); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C4H7(52)+C3H5(32)=C7H12(176) 9.722e+03 2.409 1.955
517. C4H7(52) + C3H5(32) C7H12(177) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(177); C4H7(52), C7H12(177); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C3H5(32)=C7H12(177) 1.308e+04 2.410 3.043
518. C4H7(52) + C3H5(32) C7H12(178) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs]""")
H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(178); C4H7(52), C7H12(178); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C4H7(52)+C3H5(32)=C7H12(178) 2.920e+13 0.180 0.124
519. C4H7(52) + C3H5(32) C#CC(38) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -53.91
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C4H7(52)+C3H5(32)=C#CC(38)+C4H8(43) 1.138e+06 1.870 -1.110
520. C4H8(145) + C3H4(41) C4H7(52) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(145), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H4(41)=C4H7(52)+C3H5(32) 2.900e+12 0.000 -0.130
521. C4H7(52) + C3H5(32) C3H4(41) + C4H8(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+1.5+3.4+4.5
Arrhenius(A=(5.47587e-09,'m^3/(mol*s)'), n=4.34, Ea=(61.6094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = -6.95
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(43); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(32)=C3H4(41)+C4H8(43) 5.476e-03 4.340 14.725
522. C3H4(42) + C4H8(43) C4H7(52) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C4H8(43)=C4H7(52)+C3H5(32) 5.838e+00 3.867 5.322
523. C4H7(52) + C3H5(32) C3H6(18) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C4H7(52)+C3H5(32)=C3H6(18)+C4H6(143) 8.420e-01 3.500 9.670
524. C4H7(52) + C3H5(32) C7H12(179) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(179); C4H7(52), C7H12(179); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C4H7(52)+C3H5(32)=C7H12(179) 1.308e+04 2.410 3.043
525. C4H7(52) + C3H5(32) C7H12(180) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -75.43
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(180); C4H7(52), C7H12(180); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C4H7(52)+C3H5(32)=C7H12(180) 5.870e+13 -0.033 -0.010
526. C4H7(28) + C4H7(52) C4H8(27) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 5""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -53.57
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 5 C4H7(28)+C4H7(52)=C4H8(27)+C4H6(30) 1.150e+14 -0.350 0.000
527. C4H7(28) + C4H7(52) C4H8(27) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -41.76
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(28)+C4H7(52)=C4H8(27)+C4H6(140) 9.640e+11 0.000 6.000
528. C4H6(54) + C4H8(57) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(376389,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 7""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 7 C4H6(54)+C4H8(57)=C4H7(28)+C4H7(52) 3.764e+11 0.608 0.456
529. C4H8(144) + C4H6(54) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -49.64
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -48.45
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(54)=C4H7(28)+C4H7(52) 3.336e+13 -0.192 -0.001
530. C4H8(57) + C4H6(34) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H6(34)=C4H7(28)+C4H7(52) 2.584e+13 -0.140 1.200
531. C4H8(144) + C4H6(34) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(144), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(34)=C4H7(28)+C4H7(52) 9.120e+14 -0.700 0.000
532. C4H8(16) + C4H6(54) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -54.77
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(28)+C4H7(52) 4.727e+11 0.419 0.065
533. C4H8(16) + C4H6(105) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -69.06
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(105)=C4H7(28)+C4H7(52) 4.840e+12 0.000 0.000
534. C4H8(57) + C4H6(105) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -65.49
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C4H6(105)=C4H7(28)+C4H7(52) 4.560e+14 -0.700 0.000
535. C4H7(28) + C4H7(52) C4H8(27) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6-0.1+2.4+3.8
Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(28)+C4H7(52)=C4H8(27)+C4H6(55) 1.260e-02 4.340 23.910
536. C4H8(27) + C4H6(34) C4H7(28) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C4H6(34)=C4H7(28)+C4H7(52) 1.692e-02 4.340 -1.200
537. C4H8(27) + C4H6(105) C4H7(28) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(105), C4H7(52); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C4H6(105)=C4H7(28)+C4H7(52) 2.124e-02 4.340 3.400
538. C4H7(28) + C4H7(52) C8H14(181) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.6+3.0+3.8
Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")
H298 (kcal/mol) = -6.23
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 4.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(181); C4H7(52), C8H14(181); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C4H7(28)+C4H7(52)=C8H14(181) 1.850e+03 2.410 13.160
539. C4H7(28) + C4H7(52) C8H14(182) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.3
Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.24
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 0.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(182); C4H7(52), C8H14(182); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH] C4H7(28)+C4H7(52)=C8H14(182) 3.860e+03 2.410 11.370
540. C4H7(28) + C4H7(52) C8H14(183) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(183); C4H7(52), C8H14(183); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(28)+C4H7(52)=C8H14(183) 1.399e+03 2.421 5.401
541. C4H7(28) + C4H7(52) C8H14(184) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(184); C4H7(52), C8H14(184); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(28)+C4H7(52)=C8H14(184) 3.194e+03 2.443 5.124
542. C8H14(185) C4H7(28) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.29
S298 (cal/mol*K) = 16.34
G298 (kcal/mol) = -61.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(185), C4H7(28); C8H14(185), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(185)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000
543. C8H14(186) C4H7(28) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.90
G298 (kcal/mol) = -64.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(186), C4H7(28); C8H14(186), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(186)=C4H7(28)+C4H7(52) 2.000e+13 0.000 0.000
544. C8H14(187) C4H7(28) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.21
G298 (kcal/mol) = -64.33
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(187), C4H7(28); C8H14(187), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(187)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000
545. C8H14(188) C4H7(28) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 24.77
G298 (kcal/mol) = -67.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(188), C4H7(28); C8H14(188), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(188)=C4H7(28)+C4H7(52) 2.000e+13 0.000 0.000
546. C4H7(28) + C4H7(52) C8H14(189) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(189); C4H7(52), C8H14(189); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C4H7(52)=C8H14(189) 2.768e+11 0.000 43.720
547. C4H7(28) + C4H7(52) C8H14(190) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(190); C4H7(52), C8H14(190); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C4H7(52)=C8H14(190) 2.768e+11 0.000 43.720
548. C4H7(28) + C4H7(52) C8H14(191) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(191); C4H7(52), C8H14(191); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(28)+C4H7(52)=C8H14(191) 9.793e+14 -0.525 -0.250
549. C4H7(28) + C4H7(52) C4H6(30) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -55.91
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(52)=C4H6(30)+C4H8(43) 2.900e+12 0.000 -0.130
550. C4H8(145) + C4H6(54) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(54)=C4H7(28)+C4H7(52) 2.363e+11 0.419 0.065
551. C4H8(145) + C4H6(34) C4H7(28) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(145), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(34)=C4H7(28)+C4H7(52) 2.420e+12 0.000 0.000
552. C4H6(55) + C4H8(43) C4H7(28) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.9+5.7+6.2
Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H6(55)+C4H8(43)=C4H7(28)+C4H7(52) 7.560e-03 4.340 -0.200
553. C4H6(34) + C4H8(43) C4H7(28) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+C4H8(43)=C4H7(28)+C4H7(52) 1.332e-02 4.340 0.100
554. C4H7(28) + C4H7(52) C4H8(27) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(52)=C4H8(27)+C4H6(143) 1.280e-03 4.340 9.700
555. C4H7(28) + C4H7(52) C8H14(192) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.3+3.7+4.5
Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 1.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(192); C4H7(52), C8H14(192); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C4H7(28)+C4H7(52)=C8H14(192) 1.060e+04 2.410 13.400
556. C4H7(28) + C4H7(52) C8H14(193) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.0+4.3+5.0
Arrhenius(A=(22200,'cm^3/(mol*s)'), n=2.41, Ea=(48.5762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = -0.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(193); C4H7(52), C8H14(193); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH] C4H7(28)+C4H7(52)=C8H14(193) 2.220e+04 2.410 11.610
557. C4H7(28) + C4H7(52) C8H14(194) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(194); C4H7(52), C8H14(194); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(28)+C4H7(52)=C8H14(194) 3.194e+03 2.443 5.124
558. C8H14(195) C4H7(28) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 21.20
G298 (kcal/mol) = -64.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(195), C4H7(28); C8H14(195), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(195)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000
559. C8H14(196) C4H7(28) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 25.07
G298 (kcal/mol) = -67.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(196), C4H7(28); C8H14(196), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(196)=C4H7(28)+C4H7(52) 1.000e+13 0.000 0.000
560. C4H7(28) + C4H7(52) C8H14(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(197); C4H7(52), C8H14(197); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(28)+C4H7(52)=C8H14(197) 2.050e+13 0.000 -0.130
561. C4H7(28) + C4H7(52) C8H14(198) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(198); C4H7(52), C8H14(198); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(52)=C8H14(198) 1.384e+11 0.000 43.720
562. C4H7(28) + C4H7(52) C8H14(199) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(199); C4H7(52), C8H14(199); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(52)=C8H14(199) 1.384e+11 0.000 43.720
563. C4H7(50) + C4H7(52) C4H6(30) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -53.48
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C4H7(52)=C4H6(30)+CC1CC1(93) 6.900e+13 -0.350 0.000
564. C4H7(50) + C4H7(52) C4H6(140) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -41.67
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(50)+C4H7(52)=C4H6(140)+CC1CC1(93) 9.640e+11 0.000 6.000
565. C4H7(50) + C4H7(52) C4H8(27) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -38.61
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(27); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H8(27)+C4H6(87) 2.560e+13 -0.350 0.000
566. C4H8(57) + C4H6(91) C4H7(50) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.8+6.8
Arrhenius(A=(7.88814e+07,'m^3/(mol*s)'), n=-0.28, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H6(91)=C4H7(50)+C4H7(52) 7.888e+13 -0.280 1.200
567. C4H8(144) + C4H6(91) C4H7(50) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -83.45
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -78.08
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(91)=C4H7(50)+C4H7(52) 1.266e+15 -0.700 0.000
568. C4H7(50) + C4H7(52) C4H8(27) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+0.9+3.2+4.5
Arrhenius(A=(0.02952,'cm^3/(mol*s)'), n=4.34, Ea=(87.7938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4 Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.91
S298 (cal/mol*K) = 7.48
G298 (kcal/mol) = 18.68
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 ! Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction. C4H7(50)+C4H7(52)=C4H8(27)+C4H6(91) 2.952e-02 4.340 20.983
569. CC1CC1(93) + C4H6(105) C4H7(50) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.2+5.3+6.0
Arrhenius(A=(1.40773e-09,'m^3/(mol*s)'), n=4.605, Ea=(14.4348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -3.43
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H6(105), C4H7(52); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 CC1CC1(93)+C4H6(105)=C4H7(50)+C4H7(52) 1.408e-03 4.605 3.450
570. C4H7(50) + C4H7(52) C8H14(200) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 0.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(200); C4H7(52), C8H14(200); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(200) 1.399e+03 2.421 5.401
571. C4H7(50) + C4H7(52) C8H14(201) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.65
G298 (kcal/mol) = -0.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(201); C4H7(52), C8H14(201); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(201) 3.194e+03 2.443 5.124
572. C4H7(50) + C4H7(52) C8H14(202) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -61.20
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(202); C4H7(52), C8H14(202); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(50)+C4H7(52)=C8H14(202) 9.793e+14 -0.525 -0.250
573. C4H7(50) + C4H7(52) C4H8(43) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.9
Arrhenius(A=(7.83e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -42.66
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -40.95
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H8(43)+C4H6(87) 7.830e+11 0.000 -0.130
574. C4H8(145) + C4H6(91) C4H7(50) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(91)=C4H7(50)+C4H7(52) 1.026e+14 -0.350 0.000
575. C4H8(43) + C4H6(91) C4H7(50) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.4+5.1
Arrhenius(A=(0.002016,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -16.34
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(91)=C4H7(50)+C4H7(52) 2.016e-03 4.340 4.700
576. C4H7(50) + C4H7(52) C4H6(143) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(50)+C4H7(52)=C4H6(143)+CC1CC1(93) 1.280e-03 4.340 9.700
577. C4H7(50) + C4H7(52) C8H14(203) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.50
G298 (kcal/mol) = 0.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(203); C4H7(52), C8H14(203); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(203) 3.194e+03 2.443 5.124
578. C4H7(50) + C4H7(52) C8H14(204) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -39.20
G298 (kcal/mol) = -62.70
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(204); C4H7(52), C8H14(204); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(50)+C4H7(52)=C8H14(204) 2.050e+13 0.000 -0.130
579. C4H8(57) + C4H5(36) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(57), C4H6(30); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H5(36)=C4H6(30)+C4H7(52) 2.584e+13 -0.140 1.200
580. C4H8(144) + C4H5(36) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -16.30
G298 (kcal/mol) = -83.80
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(144), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H5(36)=C4H6(30)+C4H7(52) 9.120e+14 -0.700 0.000
581. C4H7(28) + C4H6(54) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -56.73
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(54)=C4H6(30)+C4H7(52) 2.000e+10 0.000 0.000
582. C4H7(28) + C4H6(105) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = -71.03
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H6(105)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000
583. C4H7(52) + C4H6(54) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H6(30)+C4H7(52) 1.500e+11 0.000 0.000
584. C4H7(52) + C4H6(105) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(105)=C4H6(30)+C4H7(52) 4.560e+14 -0.700 0.000
585. C4H6(30) + C4H7(52) C4H8(27) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+0.6+3.0+4.4
Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 14.71
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 13.20
! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C4H8(27)+C4H5(106) 3.540e-02 4.340 22.800
586. C4H8(27) + C4H5(36) C4H6(30) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -24.40
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C4H5(36)=C4H6(30)+C4H7(52) 1.692e-02 4.340 -1.200
587. C4H6(30) + C4H7(52) C8H13(205) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.1+3.4+4.2
Arrhenius(A=(4860,'cm^3/(mol*s)'), n=2.41, Ea=(54.8522,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.62
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 5.11
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(205); C4H7(52), C8H13(205); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(205) 4.860e+03 2.410 13.110
588. C4H6(30) + C4H7(52) C8H13(206) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+5.0
Arrhenius(A=(8660,'cm^3/(mol*s)'), n=2.41, Ea=(35.8569,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.47
S298 (cal/mol*K) = -32.91
G298 (kcal/mol) = -7.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(206); C4H7(52), C8H13(206); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(206) 8.660e+03 2.410 8.570
589. C8H13(207) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.06
S298 (cal/mol*K) = 18.51
G298 (kcal/mol) = -52.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(207), C4H6(30); C8H13(207), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(207)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
590. C8H13(208) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.07
G298 (kcal/mol) = -55.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(208), C4H6(30); C8H13(208), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(208)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000
591. C8H13(209) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = 14.89
G298 (kcal/mol) = -65.35
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(209), C4H6(30); C8H13(209), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(209)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
592. C8H13(210) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.45
G298 (kcal/mol) = -68.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(210), C4H6(30); C8H13(210), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(210)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000
593. C4H6(30) + C4H7(52) C8H13(211) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3-1.6+0.3+1.3
Arrhenius(A=(42.4065,'m^3/(mol*s)'), n=0.735, Ea=(104.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -25.74
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -13.51
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(211); C4H7(52), C8H13(211); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(211) 4.241e+07 0.735 24.985
594. C4H6(30) + C4H7(52) C8H13(212) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(212); C4H7(52), C8H13(212); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(212) 5.536e+11 0.000 43.720
595. C4H6(30) + C4H7(52) C8H13(213) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(213); C4H7(52), C8H13(213); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(213) 5.536e+11 0.000 43.720
596. C4H8(145) + C4H5(36) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(145), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H5(36)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000
597. C4H8(43) + C4H5(106) C4H6(30) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -10.87
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H5(106)=C4H6(30)+C4H7(52) 6.180e-03 4.340 7.700
598. C4H5(36) + C4H8(43) C4H6(30) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+C4H8(43)=C4H6(30)+C4H7(52) 1.332e-02 4.340 0.100
599. C4H6(30) + C4H7(52) C8H13(214) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.8+4.2+4.9
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.41, Ea=(55.8564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -27.44
G298 (kcal/mol) = 3.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(214); C4H7(52), C8H13(214); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(214) 2.800e+04 2.410 13.350
600. C4H6(30) + C4H7(52) C8H13(215) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.1+5.7
Arrhenius(A=(49800,'cm^3/(mol*s)'), n=2.41, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -9.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(215); C4H7(52), C8H13(215); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(215) 4.980e+04 2.410 8.810
601. C8H13(216) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.37
G298 (kcal/mol) = -55.24
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(216), C4H6(30); C8H13(216), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(216)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
602. C8H13(217) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.75
G298 (kcal/mol) = -68.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(217), C4H6(30); C8H13(217), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(217)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
603. C4H6(30) + C4H7(52) C8H13(218) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3-1.6+0.3+1.3
Arrhenius(A=(42.4065,'m^3/(mol*s)'), n=0.735, Ea=(104.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -25.33
S298 (cal/mol*K) = -44.46
G298 (kcal/mol) = -12.08
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(218); C4H7(52), C8H13(218); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(218) 4.241e+07 0.735 24.985
604. C4H6(30) + C4H7(52) C8H13(219) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(219); C4H7(52), C8H13(219); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(219) 2.768e+11 0.000 43.720
605. C4H6(30) + C4H7(52) C8H13(220) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(220); C4H7(52), C8H13(220); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(220) 2.768e+11 0.000 43.720
606. C4H7(52) + C4H7(52) C4H8(27) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -39.78
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -39.47
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H8(27)+C4H6(30) 1.500e+11 0.000 0.000
607. C4H7(52) + C4H7(52) C4H8(27) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.0
Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -27.01
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -27.65
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(140); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H8(27)+C4H6(140) 1.869e+12 0.000 2.725
608. C4H6(54) + C4H8(57) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(54)+C4H8(57)=C4H7(52)+C4H7(52) 2.151e+11 0.608 0.456
609. C4H8(144) + C4H6(54) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -10.41
G298 (kcal/mol) = -62.55
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(54)=C4H7(52)+C4H7(52) 3.336e+13 -0.192 -0.001
610. C4H8(57) + C4H6(105) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C4H6(105)=C4H7(52)+C4H7(52) 2.584e+13 -0.140 1.200
611. C4H8(144) + C4H6(105) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -82.05
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -76.85
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C4H6(105)=C4H7(52)+C4H7(52) 9.120e+14 -0.700 0.000
612. C4H8(27) + C4H6(105) C4H7(52) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -17.45
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C4H6(105)=C4H7(52)+C4H7(52) 1.692e-02 4.340 -1.200
613. C4H7(52) + C4H7(52) C8H14(221) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.1+3.3+4.1
Arrhenius(A=(0.00262357,'m^3/(mol*s)'), n=2.41, Ea=(49.5799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH]""")
H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.20
G298 (kcal/mol) = 15.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(221); C4H7(52), C8H14(221); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(221) 2.624e+03 2.410 11.850
614. C4H7(52) + C4H7(52) C8H14(222) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.2+3.4+4.1
Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")
H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = -22.65
G298 (kcal/mol) = 11.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(222); C4H7(52), C8H14(222); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(222) 1.881e+03 2.445 11.149
615. C8H14(223) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.65
S298 (cal/mol*K) = 9.62
G298 (kcal/mol) = -72.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(223), C4H7(52); C8H14(223), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(223)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000
616. C8H14(224) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 12.80
G298 (kcal/mol) = -75.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(224), C4H7(52); C8H14(224), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(224)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000
617. C8H14(225) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 18.74
G298 (kcal/mol) = -79.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(225), C4H7(52); C8H14(225), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C8H14(225)=C4H7(52)+C4H7(52) 4.000e+13 0.000 0.000
618. C4H7(52) + C4H7(52) C8H14(226) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 18.94
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(226); C4H7(52), C8H14(226); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(226) 1.384e+11 0.000 43.720
619. C4H7(52) + C4H7(52) C8H14(227) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 18.94
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(227); C4H7(52), C8H14(227); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(227) 1.384e+11 0.000 43.720
620. C4H7(52) + C4H7(52) C8H14(228) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.27475e+08,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -59.41
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = -47.96
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(228); C4H7(52), C8H14(228); ! Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C8H14(228) 1.275e+14 -0.350 0.000
621. C4H7(52) + C4H7(52) C4H6(30) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -41.80
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H6(30)+C4H8(43) 6.870e+13 -0.350 -0.130
622. C4H7(52) + C4H7(52) C4H6(140) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.1+4.3
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")
H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -29.99
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H6(140)+C4H8(43) 8.430e+10 0.000 6.000
623. C4H8(145) + C4H6(54) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(54)=C4H7(52)+C4H7(52) 2.363e+11 0.419 0.065
624. C4H8(145) + C4H6(105) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C4H6(105)=C4H7(52)+C4H7(52) 2.420e+12 0.000 0.000
625. C4H8(43) + C4H6(105) C4H7(52) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -15.11
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(105)=C4H7(52)+C4H7(52) 1.332e-02 4.340 0.100
626. C4H7(52) + C4H7(52) C4H8(27) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6-0.1+2.4+3.8
Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C4H8(27)+C4H6(143) 1.260e-02 4.340 23.910
627. C4H7(52) + C4H7(52) C8H14(229) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.1+4.8
Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = 12.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(229); C4H7(52), C8H14(229); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(229) 1.506e+04 2.410 12.090
628. C4H7(52) + C4H7(52) C8H14(230) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 4.17
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 10.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(230); C4H7(52), C8H14(230); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(230) 8.503e+03 2.519 12.779
629. C4H7(52) + C4H7(52) C8H14(231) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.2+3.4+4.1
Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")
H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.50
G298 (kcal/mol) = 15.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(231); C4H7(52), C8H14(231); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(231) 1.881e+03 2.445 11.149
630. C8H14(232) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 13.10
G298 (kcal/mol) = -75.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(232), C4H7(52); C8H14(232), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(232)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000
631. C8H14(233) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 17.66
G298 (kcal/mol) = -78.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(233), C4H7(52); C8H14(233), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(233)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000
632. C4H7(52) + C4H7(52) C8H14(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(3.42491e+07,'m^3/(mol*s)'), n=-0.175, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -60.36
S298 (cal/mol*K) = -35.20
G298 (kcal/mol) = -49.88
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(234); C4H7(52), C8H14(234); ! Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(234) 3.425e+13 -0.175 -0.195
633. C4H7(52) + C4H7(52) C8H14(235) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(235); C4H7(52), C8H14(235); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(235) 1.384e+11 0.000 43.720
634. C4H7(52) + C4H7(52) C8H14(236) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(236); C4H7(52), C8H14(236); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(236) 1.384e+11 0.000 43.720
635. C4H6(143) + C4H8(43) C4H7(52) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.9+5.7+6.2
Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(143)+C4H8(43)=C4H7(52)+C4H7(52) 7.560e-03 4.340 -0.200
636. C4H7(52) + C4H7(52) C8H14(237) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.65
G298 (kcal/mol) = 13.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(237); C4H7(52), C8H14(237); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(237) 8.503e+03 2.519 12.779
637. C8H14(238) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 19.34
G298 (kcal/mol) = -79.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(238), C4H7(52); C8H14(238), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(238)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000
638. C4H7(52) + C4H7(52) C8H14(239) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")
H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -34.72
G298 (kcal/mol) = -50.97
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(239); C4H7(52), C8H14(239); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(239) 1.020e+13 0.000 -0.260
639. C2H4(8) + CH2(2) C3H6(18) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.9
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)','*|/',0.25), n=0.0073, Ea=(-1.054,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -33.86
G298 (kcal/mol) = -100.32
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H6(18); C2H4(8), C3H6(18); ! Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training C2H4(8)+CH2(2)=C3H6(18) 5.300e+12 0.007 -1.054
640. C3H6(20) C3H6(18) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C3H6(20), C3H6(18); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C3H6(20)=C3H6(18) 1.262e+08 0.000 0.000
641. H(6) + C3H5(40) C3H6(18) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;H_rad]""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -80.55
! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C3H6(18); H(6), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] H(6)+C3H5(40)=C3H6(18) 2.920e+13 0.180 0.124
644. CH2(7) + C3H7(14) C3H6(18) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.68
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = -75.97
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(14), C3H6(18); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H7(14)=C3H6(18)+CH3(4) 3.620e+12 0.000 0.000
645. CH2(7) + C3H7(19) C3H6(18) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.03
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -73.40
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(19), C3H6(18); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C3H7(19)=C3H6(18)+CH3(4) 1.806e+14 0.000 0.000
646. C3H6(18) + CH3(4) C(3) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.0+5.3+6.1
Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H2;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -15.52
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H6(18), C3H5(40); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H2;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H6(18)+CH3(4)=C(3)+C3H5(40) 7.200e-02 4.250 7.530
648. C3H6(18) + CH3(4) C4H9(240) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.6+5.2
Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")
H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -33.85
G298 (kcal/mol) = -12.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(240); C3H6(18), C4H9(240); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(240) 1.000e+04 2.410 7.110
649. C3H6(18) + CH3(4) C4H9(241) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+5.0+5.5
Arrhenius(A=(0.00731779,'m^3/(mol*s)'), n=2.486, Ea=(21.6731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH]""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -29.75
G298 (kcal/mol) = -14.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(241); C3H6(18), C4H9(241); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(241) 7.318e+03 2.486 5.180
650. C3H7(14) + C2H4(9) C3H6(18) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C2H4(9)=C3H6(18)+C2H5(5) 4.727e+11 0.419 0.065
651. C2H4(9) + C3H7(19) C3H6(18) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C3H7(19)=C3H6(18)+C2H5(5) 6.673e+13 -0.192 -0.001
652. C3H6(18) + C2H5(5) C3H5(40) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -10.95
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C2H5(5)=C3H5(40)+ethane(1) 1.008e-04 4.750 4.130
654. C3H6(18) + C2H5(5) C5H11(242) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(242); C3H6(18), C5H11(242); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(242) 1.020e+03 2.410 6.540
655. C3H6(18) + C2H5(5) C5H11(243) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(243); C3H6(18), C5H11(243); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(243) 2.331e+03 2.486 4.895
657. C3H6(18) + H(6) H2(12) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.0+6.9+7.4
Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H2;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -16.62
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H6(18), C3H5(40); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H2;H_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+H(6)=H2(12)+C3H5(40) 3.360e+03 3.140 4.290
661. C2H5(5) + C3H5(40) C2H4(8) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -50.49
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H5(40)=C2H4(8)+C3H6(18) 6.870e+13 -0.350 -0.130
662. C5H10(244) C2H4(8) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.98
S298 (cal/mol*K) = 23.01
G298 (kcal/mol) = -49.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(244), C2H4(8); C5H10(244), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(244)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000
663. C5H10(58) C2H4(8) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 27.11
G298 (kcal/mol) = -52.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(58), C2H4(8); C5H10(58), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(58)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000
664. C2H4(8) + C3H6(18) C5H10(245) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-3.6-0.5+1.1
Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -17.86
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -5.33
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C5H10(245); C3H6(18), C5H10(245); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C3H6(18)=C5H10(245) 8.304e+11 0.000 43.720
666. C3H7(14) + C3H6(20) C3H7(14) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H6(20)=C3H7(14)+C3H6(18) 2.363e+11 0.419 0.065
667. C3H6(20) + C3H7(19) C3H7(14) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H7(14)+C3H6(18) 3.336e+13 -0.192 -0.001
668. C3H7(14) + C3H6(21) C3H7(14) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H6(21)=C3H7(14)+C3H6(18) 5.800e+12 0.000 0.000
669. C3H7(19) + C3H6(21) C3H7(14) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(2.76e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C3H6(21)=C3H7(14)+C3H6(18) 2.760e+14 -0.350 0.000
670. C3H7(14) + C3H6(18) CCC(10) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -10.95
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H6(18)=CCC(10)+C3H5(40) 1.008e-04 4.750 4.130
671. C3H7(14) + C3H6(18) CCC(10) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C3H6(18)=CCC(10)+C3H5(39) 1.280e-03 4.340 9.700
672. CCC(10) + C3H5(32) C3H7(14) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H5(32)=C3H7(14)+C3H6(18) 1.866e-04 4.870 3.500
673. C3H7(14) + C3H6(18) C6H13(246) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(246); C3H6(18), C6H13(246); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H7(14)+C3H6(18)=C6H13(246) 1.020e+03 2.410 6.540
674. C3H7(14) + C3H6(18) C6H13(247) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(247); C3H6(18), C6H13(247); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H7(14)+C3H6(18)=C6H13(247) 2.331e+03 2.486 4.895
675. C3H7(14) + C2H2(26) C3H6(18) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -76.48
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(14), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C2H2(26)=C3H6(18)+C2H3(13) 4.727e+11 0.419 0.065
676. C2H2(26) + C3H7(19) C3H6(18) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -73.91
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(19), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+C3H7(19)=C3H6(18)+C2H3(13) 6.673e+13 -0.192 -0.001
677. C3H6(18) + C2H3(13) C2H4(8) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.6+6.1
Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -5.90
G298 (kcal/mol) = -21.24
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C2H3(13)=C2H4(8)+C3H5(40) 6.660e-03 4.340 0.100
679. C3H6(18) + C2H3(13) C5H9(107) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(107); C3H6(18), C5H9(107); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H6(18)+C2H3(13)=C5H9(107) 6.870e+03 2.410 3.280
680. C3H6(18) + C2H3(13) C5H9(248) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H]""")
H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(248); C3H6(18), C5H9(248); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C3H6(18)+C2H3(13)=C5H9(248) 1.440e+04 2.410 1.490
681. C3H5(40) + C2H3(13) C#C(25) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -51.82
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H3(13)=C#C(25)+C3H6(18) 2.277e+06 1.870 -1.110
682. C5H8(249) C#C(25) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -48.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(249), C#C(25); C5H8(249), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(249)=C#C(25)+C3H6(18) 1.000e+13 0.000 0.000
683. C5H8(250) C#C(25) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.55
S298 (cal/mol*K) = 26.38
G298 (kcal/mol) = -50.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(250), C#C(25); C5H8(250), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(250)=C#C(25)+C3H6(18) 1.000e+13 0.000 0.000
684. C3H7(14) + C3H4(41) C3H6(18) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.51
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -46.64
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(14), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(41)=C3H6(18)+C3H5(32) 2.900e+12 0.000 -0.130
685. C3H7(19) + C3H4(41) C3H6(18) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -45.86
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -44.08
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(19), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H4(41)=C3H6(18)+C3H5(32) 1.374e+14 -0.350 -0.130
686. C3H6(18) + C3H5(32) C3H6(18) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.6+6.1
Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H5(32)=C3H6(18)+C3H5(40) 6.660e-03 4.340 0.100
688. C3H6(18) + C3H5(32) C6H11(251) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(251); C3H6(18), C6H11(251); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H6(18)+C3H5(32)=C6H11(251) 6.870e+03 2.410 3.280
689. C3H6(18) + C3H5(32) C6H11(252) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H]""")
H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(252); C3H6(18), C6H11(252); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C3H6(18)+C3H5(32)=C6H11(252) 1.440e+04 2.410 1.490
690. C3H7(14) + C4H6(54) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = 4.03
G298 (kcal/mol) = -40.31
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C4H7(28)+C3H6(18) 2.363e+11 0.419 0.065
691. C3H7(19) + C4H6(54) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -36.45
S298 (cal/mol*K) = 4.32
G298 (kcal/mol) = -37.74
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C4H7(28)+C3H6(18) 3.336e+13 -0.192 -0.001
692. C3H7(14) + C4H6(34) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(14), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(34)=C4H7(28)+C3H6(18) 2.420e+12 0.000 0.000
693. C3H7(19) + C4H6(34) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(19), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(34)=C4H7(28)+C3H6(18) 9.120e+14 -0.700 0.000
694. C4H8(16) + C3H5(40) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H5(40)=C4H7(28)+C3H6(18) 5.800e+12 0.000 -0.130
695. C4H8(16) + C3H5(32) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H5(32)=C4H7(28)+C3H6(18) 4.840e+12 0.000 0.000
696. C4H8(57) + C3H5(40) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H5(40)=C4H7(28)+C3H6(18) 6.870e+13 -0.350 -0.130
697. C4H8(57) + C3H5(32) C4H7(28) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H5(32)=C4H7(28)+C3H6(18) 4.560e+14 -0.700 0.000
698. C4H7(28) + C3H6(18) C4H8(27) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C3H6(18)=C4H8(27)+C3H5(40) 1.008e-04 4.750 4.130
699. C4H7(28) + C3H6(18) C4H8(27) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C3H6(18)=C4H8(27)+C3H5(39) 1.280e-03 4.340 9.700
700. C4H8(27) + C3H5(32) C4H7(28) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C3H5(32)=C4H7(28)+C3H6(18) 2.124e-02 4.340 3.400
701. C4H7(28) + C3H6(18) C7H13(253) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(253); C3H6(18), C7H13(253); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C3H6(18)=C7H13(253) 1.020e+03 2.410 6.540
702. C4H7(28) + C3H6(18) C7H13(254) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(254); C3H6(18), C7H13(254); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C4H7(28)+C3H6(18)=C7H13(254) 2.331e+03 2.486 4.895
703. C7H13(255) C4H7(28) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.10
S298 (cal/mol*K) = 23.83
G298 (kcal/mol) = -50.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(255), C4H7(28); C7H13(255), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(255)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000
704. C7H13(256) C4H7(28) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = 27.93
G298 (kcal/mol) = -52.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(256), C4H7(28); C7H13(256), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(256)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000
705. C7H13(257) C4H7(28) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -45.11
S298 (cal/mol*K) = 27.70
G298 (kcal/mol) = -53.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(257), C4H7(28); C7H13(257), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(257)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000
706. C7H13(258) C4H7(28) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.32
S298 (cal/mol*K) = 31.79
G298 (kcal/mol) = -55.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(258), C4H7(28); C7H13(258), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(258)=C4H7(28)+C3H6(18) 1.000e+13 0.000 0.000
707. C4H7(28) + C3H6(18) C7H13(259) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(259); C3H6(18), C7H13(259); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C3H6(18)=C7H13(259) 2.768e+11 0.000 43.720
708. C4H7(28) + C3H6(18) C7H13(260) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(260); C3H6(18), C7H13(260); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C3H6(18)=C7H13(260) 2.768e+11 0.000 43.720
709. C3H7(14) + C4H6(91) C3H6(18) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -72.91
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -69.94
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(91)=C3H6(18)+C4H7(50) 1.026e+14 -0.350 0.000
710. C3H7(19) + C4H6(91) C3H6(18) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -70.26
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.37
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(91)=C3H6(18)+C4H7(50) 1.266e+15 -0.700 0.000
711. C3H6(18) + C4H7(50) C3H5(40) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -11.27
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H7(50)=C3H5(40)+CC1CC1(93) 1.008e-04 4.750 4.130
712. C3H6(18) + C4H7(50) C3H5(39) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C4H7(50)=C3H5(39)+CC1CC1(93) 1.280e-03 4.340 9.700
713. C3H5(32) + CC1CC1(93) C3H6(18) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CC1CC1(93)=C3H6(18)+C4H7(50) 2.124e-02 4.340 3.400
714. C3H6(18) + C4H7(50) C7H13(261) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -10.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(261); C3H6(18), C7H13(261); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(261) 1.020e+03 2.410 6.540
715. C3H6(18) + C4H7(50) C7H13(262) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -34.13
G298 (kcal/mol) = -11.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(262); C3H6(18), C7H13(262); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(262) 2.331e+03 2.486 4.895
716. C3H7(14) + C4H5(36) C4H6(30) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -75.66
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(14), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H5(36)=C4H6(30)+C3H6(18) 2.420e+12 0.000 0.000
717. C3H7(19) + C4H5(36) C4H6(30) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(19), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H5(36)=C4H6(30)+C3H6(18) 9.120e+14 -0.700 0.000
718. C4H7(28) + C3H5(40) C4H6(30) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -56.32
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H5(40)=C4H6(30)+C3H6(18) 2.900e+12 0.000 -0.130
719. C4H7(52) + C3H5(40) C4H6(30) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -42.21
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(40)=C4H6(30)+C3H6(18) 6.870e+13 -0.350 -0.130
720. C7H12(263) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.87
S298 (cal/mol*K) = 26.00
G298 (kcal/mol) = -41.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(263), C4H6(30); C7H12(263), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(263)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
721. C7H12(264) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.28
S298 (cal/mol*K) = 30.10
G298 (kcal/mol) = -43.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(264), C4H6(30); C7H12(264), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(264)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
722. C7H12(265) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.72
S298 (cal/mol*K) = 22.38
G298 (kcal/mol) = -54.39
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(265), C4H6(30); C7H12(265), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(265)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
723. C7H12(266) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = -56.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(266), C4H6(30); C7H12(266), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(266)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
724. C4H6(30) + C3H6(18) C7H12(267) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1-1.5+0.4+1.3
Arrhenius(A=(12635.9,'m^3/(mol*s)'), n=0, Ea=(106.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = -48.08
G298 (kcal/mol) = -24.60
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H12(267); C3H6(18), C7H12(267); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H6(18)=C7H12(267) 1.264e+10 0.000 25.535
725. C4H6(30) + C3H6(18) C7H12(268) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(268); C3H6(18), C7H12(268); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(268) 5.536e+11 0.000 43.720
726. C4H6(30) + C3H6(18) C7H12(269) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(269); C3H6(18), C7H12(269); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(269) 5.536e+11 0.000 43.720
727. C3H7(14) + C4H6(54) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -54.41
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C3H6(18)+C4H7(52) 2.363e+11 0.419 0.065
728. C3H7(19) + C4H6(54) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -51.85
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C3H6(18)+C4H7(52) 3.336e+13 -0.192 -0.001
729. C3H7(14) + C4H6(105) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -68.71
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(14), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(105)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000
730. C3H7(19) + C4H6(105) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -68.86
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -66.14
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(19), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(105)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000
731. C4H8(57) + C3H5(40) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H5(40)=C3H6(18)+C4H7(52) 8.351e+12 -0.070 1.122
732. C4H8(57) + C3H5(32) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H5(32)=C3H6(18)+C4H7(52) 2.584e+13 -0.140 1.200
733. C4H8(144) + C3H5(40) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H5(40)=C3H6(18)+C4H7(52) 1.374e+14 -0.350 -0.130
734. C4H8(144) + C3H5(32) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H5(32)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000
735. C4H8(27) + C3H5(40) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.5+4.1+5.1
Arrhenius(A=(0.00904,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -2.75
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H5(40)=C3H6(18)+C4H7(52) 9.040e-03 4.340 11.200
736. C3H6(18) + C4H7(52) C4H8(27) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6-0.1+2.4+3.8
Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C3H6(18)+C4H7(52)=C4H8(27)+C3H5(39) 1.260e-02 4.340 23.910
737. C4H8(27) + C3H5(32) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H5(32)=C3H6(18)+C4H7(52) 1.692e-02 4.340 -1.200
738. C3H6(18) + C4H7(52) C7H13(270) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.6+3.0+3.8
Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")
H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = 3.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(270); C3H6(18), C7H13(270); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(270) 1.850e+03 2.410 13.160
739. C3H6(18) + C4H7(52) C7H13(271) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.3
Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = 0.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(271); C3H6(18), C7H13(271); ! Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(271) 3.860e+03 2.410 11.370
740. C7H13(272) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.46
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = -61.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(272), C4H7(52); C7H13(272), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(272)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
741. C7H13(273) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = 19.83
G298 (kcal/mol) = -63.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(273), C4H7(52); C7H13(273), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(273)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
742. C7H13(274) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.29
G298 (kcal/mol) = -64.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(274), C4H7(52); C7H13(274), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(274)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000
743. C7H13(275) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -66.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(275), C4H7(52); C7H13(275), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(275)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000
744. C3H6(18) + C4H7(52) C7H13(276) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(276); C3H6(18), C7H13(276); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(276) 2.768e+11 0.000 43.720
745. C3H6(18) + C4H7(52) C7H13(277) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(277); C3H6(18), C7H13(277); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(277) 2.768e+11 0.000 43.720
746. C4H8(145) + C3H5(40) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H5(40)=C3H6(18)+C4H7(52) 2.900e+12 0.000 -0.130
747. C4H8(145) + C3H5(32) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H5(32)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000
748. C3H5(40) + C4H8(43) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+2.0+3.7+4.8
Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 6 C3H5(40)+C4H8(43)=C3H6(18)+C4H7(52) 8.700e-03 4.340 13.600
749. C3H5(39) + C4H8(43) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.9+5.7+6.2
Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(39), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C4H8(43)=C3H6(18)+C4H7(52) 7.560e-03 4.340 -0.200
750. C3H5(32) + C4H8(43) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H5(32)+C4H8(43)=C3H6(18)+C4H7(52) 1.332e-02 4.340 0.100
751. C3H6(18) + C4H7(52) C7H13(278) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.3+3.7+4.5
Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = 1.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(278); C3H6(18), C7H13(278); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(278) 1.060e+04 2.410 13.400
752. C3H6(18) + C4H7(52) C7H13(279) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.1+3.3+4.0
Arrhenius(A=(780,'cm^3/(mol*s)','*|/',2), n=2.53, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH]""")
H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -0.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(279); C3H6(18), C7H13(279); ! Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(279) 7.800e+02 2.530 11.000
753. C7H13(280) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.59
G298 (kcal/mol) = -64.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(280), C4H7(52); C7H13(280), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(280)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
754. C7H13(281) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.69
G298 (kcal/mol) = -67.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(281), C4H7(52); C7H13(281), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(281)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
755. C3H6(18) + C4H7(52) C7H13(282) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(282); C3H6(18), C7H13(282); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(282) 1.384e+11 0.000 43.720
756. C3H6(18) + C4H7(52) C7H13(283) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(283); C3H6(18), C7H13(283); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(283) 1.384e+11 0.000 43.720
757. C3H7(14) + C3H5(40) C3H6(18) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -54.00
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H5(40)=C3H6(18)+C3H6(18) 2.900e+12 0.000 -0.130
758. C3H7(19) + C3H5(40) C3H6(18) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -51.44
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H5(40)=C3H6(18)+C3H6(18) 1.374e+14 -0.350 -0.130
760. C6H12(284) C3H6(18) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.27
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -50.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(284), C3H6(18); C6H12(284), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(284)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000
761. C6H12(285) C3H6(18) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = 27.32
G298 (kcal/mol) = -52.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(285), C3H6(18); C6H12(285), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(285)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000
762. C6H12(286) C3H6(18) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -55.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(286), C3H6(18); C6H12(286), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(286)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000
763. C3H6(18) + C3H6(18) C6H12(287) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(287); C3H6(18), C6H12(287); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(287) 1.384e+11 0.000 43.720
764. C3H6(18) + C3H6(18) C6H12(288) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(288); C3H6(18), C6H12(288); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(288) 1.384e+11 0.000 43.720
765. C3H6(20) + H(6) C3H7(19) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50
! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(19); H(6), C3H7(19); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(19) 1.142e+13 0.062 -0.244
766. CCC(10) + C2H5(5) C3H7(19) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.8+4.0+4.8
Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -2.57
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H5(5)=C3H7(19)+ethane(1) 1.840e-03 4.340 7.000
767. CH2(7) + CCC(10) C3H7(19) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.9+4.1+4.8
Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -13.58
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+CCC(10)=C3H7(19)+CH3(4) 1.510e+00 3.460 7.470
768. C3H7(19) + CH3(4) C4H10(289) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(6.64e+14,'cm^3/(mol*s)'), n=-0.57, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(713,'K'), Tmax=(1800,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -88.41
S298 (cal/mol*K) = -44.95
G298 (kcal/mol) = -75.02
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H10(289); C3H7(19), C4H10(289); ! Exact match found for rate rule [C_methyl;C_rad/H/NonDeC] C3H7(19)+CH3(4)=C4H10(289) 6.640e+14 -0.570 0.000
769. C3H7(19) + C2H5(5) C2H4(8) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C2H5(5)=C2H4(8)+CCC(10) 6.330e+14 -0.700 0.000
770. C3H7(19) + C2H5(5) C5H12(290) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H12(290); C3H7(19), C5H12(290); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C2H5(5)=C5H12(290) 1.150e+14 -0.350 0.000
771. CCC(10) + CH3(4) C3H7(19) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.1+4.4+5.2
Arrhenius(A=(1.71059e-10,'m^3/(mol*s)'), n=4.725, Ea=(24.4555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -7.14
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] ! Multiplied by reaction path degeneracy 2 CCC(10)+CH3(4)=C3H7(19)+C(3) 1.711e-04 4.725 5.845
772. C3H7(19) + H(6) CCC(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94
! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(19), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H/NonDeC] C3H7(19)+H(6)=CCC(10) 2.000e+13 0.000 0.000
773. C3H6(20) + C2H5(5) C2H4(8) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C2H4(8)+C3H7(19) 1.668e+13 -0.192 -0.001
774. CCC(10) + C2H3(13) C2H4(8) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -12.86
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H3(13)=C2H4(8)+C3H7(19) 1.020e+03 3.100 8.820
775. C2H4(8) + C3H7(19) C5H11(291) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.6+5.1
Arrhenius(A=(3400,'cm^3/(mol*s)'), n=2.41, Ea=(16.1921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.17
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = -10.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(291); C3H7(19), C5H11(291); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H7(19)=C5H11(291) 3.400e+03 2.410 3.870
776. CCC(10) + H(6) C3H7(19) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.2+5.4+6.1
Arrhenius(A=(1.11145e-09,'m^3/(mol*s)'), n=4.725, Ea=(19.8531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.76
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -8.24
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+H(6)=C3H7(19)+H2(12) 1.111e-03 4.725 4.745
777. C3H7(14) + C3H7(19) CCC(10) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.1
Arrhenius(A=(1.84e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 8 C3H7(14)+C3H7(19)=CCC(10)+C3H6(18) 1.840e+14 -0.350 0.000
778. CCC(10) + C3H6(21) C3H7(14) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.1
Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -3.39
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 CCC(10)+C3H6(21)=C3H7(14)+C3H7(19) 3.680e-03 4.340 7.000
779. C3H7(14) + C3H7(19) C6H14(292) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H14(292); C3H7(19), C6H14(292); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(14)+C3H7(19)=C6H14(292) 1.150e+14 -0.350 0.000
780. C3H7(19) + C2H3(13) C#C(25) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C2H3(13)=C#C(25)+CCC(10) 2.277e+06 1.870 -1.110
781. CCC(10) + C2H2(26) C3H7(19) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.6+4.0+4.8
Arrhenius(A=(3.644e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -14.09
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 CCC(10)+C2H2(26)=C3H7(19)+C2H3(13) 3.644e-06 5.110 5.690
782. C3H7(19) + C2H3(13) C5H10(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.3
Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H10(148); C3H7(19), C5H10(148); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C3H7(19)+C2H3(13)=C5H10(148) 5.775e+13 -0.129 -0.002
783. C3H6(20) + C2H3(13) C#C(25) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C2H3(13)=C#C(25)+C3H7(19) 1.295e+11 0.321 1.090
784. CCC(10) + C2H(31) C#C(25) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -34.55
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H(31)=C#C(25)+C3H7(19) 1.210e+12 0.000 0.000
785. C#C(25) + C3H7(19) C5H9(293) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+5.0+5.4
Arrhenius(A=(10900,'cm^3/(mol*s)'), n=2.41, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = -35.30
G298 (kcal/mol) = -12.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H9(293); C3H7(19), C5H9(293); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H7(19)=C5H9(293) 1.090e+04 2.410 5.010
786. C3H7(19) + C3H5(32) CCC(10) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H7(19)+C3H5(32)=CCC(10)+C#CC(38) 1.138e+06 1.870 -1.110
787. C3H7(19) + C3H5(32) CCC(10) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.8+4.5
Arrhenius(A=(1.13253e-09,'m^3/(mol*s)'), n=4.29, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.74
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H7(19), CCC(10); ! Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C3H5(32)=CCC(10)+C3H4(41) 1.133e-03 4.290 6.300
788. CCC(10) + C3H4(42) C3H7(19) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.7+4.5
Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H4(42)=C3H7(19)+C3H5(32) 1.822e-06 5.110 5.690
789. C3H7(19) + C3H5(32) C6H12(294) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.3
Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H12(294); C3H7(19), C6H12(294); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C3H7(19)+C3H5(32)=C6H12(294) 5.775e+13 -0.129 -0.002
790. C4H7(28) + C3H7(19) C4H8(27) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H7(28)+C3H7(19)=C4H8(27)+C3H6(18) 1.380e+14 -0.350 0.000
791. C4H7(28) + C3H7(19) CCC(10) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C3H7(19), CCC(10); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H7(19)=CCC(10)+C4H6(30) 1.026e+14 -0.350 0.000
792. C4H8(16) + C3H6(20) C4H7(28) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H6(20)=C4H7(28)+C3H7(19) 4.727e+11 0.419 0.065
793. C3H6(20) + C4H8(57) C4H7(28) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C4H7(28)+C3H7(19) 1.668e+13 -0.192 -0.001
794. CCC(10) + C4H6(55) C4H7(28) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.5+5.4+6.0
Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(55)=C4H7(28)+C3H7(19) 7.960e-03 4.340 1.900
795. CCC(10) + C4H6(34) C4H7(28) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(34)=C4H7(28)+C3H7(19) 1.020e+03 3.100 8.820
796. C4H7(28) + C3H7(19) C7H14(295) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.0+3.8+4.3
Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -6.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(295); C3H7(19), C7H14(295); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C4H7(28)+C3H7(19)=C7H14(295) 8.180e+02 2.410 5.350
797. C4H7(28) + C3H7(19) C7H14(296) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.4+4.8
Arrhenius(A=(1710,'cm^3/(mol*s)'), n=2.41, Ea=(14.8532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH]""")
H298 (kcal/mol) = -21.05
S298 (cal/mol*K) = -36.84
G298 (kcal/mol) = -10.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(296); C3H7(19), C7H14(296); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH] C4H7(28)+C3H7(19)=C7H14(296) 1.710e+03 2.410 3.550
798. C4H7(28) + C3H7(19) C7H14(297) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H14(297); C3H7(19), C7H14(297); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C4H7(28)+C3H7(19)=C7H14(297) 1.150e+14 -0.350 0.000
799. C3H7(19) + C4H7(50) C3H6(18) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(50)=C3H6(18)+CC1CC1(93) 1.380e+14 -0.350 0.000
800. C3H7(19) + C4H7(50) CCC(10) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -49.74
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] C3H7(19)+C4H7(50)=CCC(10)+C4H6(87) 2.560e+13 -0.350 0.000
801. CCC(10) + C4H6(91) C3H7(19) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.6+3.9+4.7
Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.55
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -7.55
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(91)=C3H7(19)+C4H7(50) 1.730e-03 4.340 7.500
802. C3H7(19) + C4H7(50) C7H14(298) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -47.15
G298 (kcal/mol) = -72.99
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H14(298); C3H7(19), C7H14(298); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C4H7(50)=C7H14(298) 1.150e+14 -0.350 0.000
803. C4H7(28) + C3H6(20) C4H6(30) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H6(20)=C4H6(30)+C3H7(19) 2.000e+10 0.000 0.000
804. C3H6(20) + C4H7(52) C4H6(30) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C4H6(30)+C3H7(19) 1.500e+11 0.000 0.000
805. CCC(10) + C4H5(106) C4H6(30) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.0+4.4+5.2
Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = -2.07
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H5(106)=C4H6(30)+C3H7(19) 8.000e-03 4.340 9.000
806. CCC(10) + C4H5(36) C4H6(30) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -13.27
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H5(36)=C4H6(30)+C3H7(19) 1.020e+03 3.100 8.820
807. C4H6(30) + C3H7(19) C7H13(299) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.4+4.2+4.7
Arrhenius(A=(2160,'cm^3/(mol*s)'), n=2.41, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = -35.39
G298 (kcal/mol) = -5.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(299); C3H7(19), C7H13(299); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(299) 2.160e+03 2.410 5.300
808. C4H6(30) + C3H7(19) C7H13(300) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.6+5.1+5.5
Arrhenius(A=(3840,'cm^3/(mol*s)'), n=2.41, Ea=(3.17984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.08
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -19.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(300); C3H7(19), C7H13(300); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(300) 3.840e+03 2.410 0.760
809. C3H7(19) + C4H7(52) C4H8(27) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -48.69
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H7(19), C3H6(18); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C4H8(27)+C3H6(18) 4.711e+12 -0.117 -0.275
810. C3H7(19) + C4H7(52) CCC(10) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.8
Arrhenius(A=(9.74423e+06,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C3H7(19), CCC(10); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C4H7(52)=CCC(10)+C4H6(30) 9.744e+12 -0.350 0.000
811. C3H7(19) + C4H7(52) CCC(10) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -38.78
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H7(19)+C4H7(52)=CCC(10)+C4H6(140) 4.580e+12 0.000 6.000
812. C3H6(20) + C4H8(57) C3H7(19) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(19)+C4H7(52) 2.151e+11 0.608 0.456
813. C3H6(20) + C4H8(144) C3H7(19) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(19)+C4H7(52) 3.336e+13 -0.192 -0.001
814. CCC(10) + C4H6(105) C3H7(19) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.32
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(105)=C3H7(19)+C4H7(52) 1.020e+03 3.100 8.820
815. C3H7(19) + C4H7(52) C7H14(301) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.1+4.6
Arrhenius(A=(0.00116219,'m^3/(mol*s)'), n=2.41, Ea=(16.8889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH]""")
H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.30
G298 (kcal/mol) = 4.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(301); C3H7(19), C7H14(301); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(301) 1.162e+03 2.410 4.037
816. C3H7(19) + C4H7(52) C7H14(302) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.4+4.8
Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = 0.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(302); C3H7(19), C7H14(302); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(302) 4.626e+03 2.291 3.750
817. C3H7(19) + C4H7(52) C7H14(303) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.4+6.3+6.2
Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -72.22
S298 (cal/mol*K) = -43.15
G298 (kcal/mol) = -59.37
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(303); C3H7(19), C7H14(303); ! Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(303) 3.250e+14 -0.700 0.000
818. C3H7(19) + C4H7(52) C3H6(18) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -51.03
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C3H6(18)+C4H8(43) 1.374e+14 -0.350 -0.130
819. C3H6(20) + C4H8(145) C3H7(19) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(19)+C4H7(52) 2.363e+11 0.419 0.065
820. CCC(10) + C4H6(143) C3H7(19) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.5+5.4+6.0
Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(143)=C3H7(19)+C4H7(52) 7.960e-03 4.340 1.900
821. C3H7(19) + C4H7(52) C7H14(304) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.4+4.8
Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")
H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.60
G298 (kcal/mol) = 4.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(304); C3H7(19), C7H14(304); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(304) 4.626e+03 2.291 3.750
822. C3H7(19) + C4H7(52) C7H14(305) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+7.0+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -41.30
G298 (kcal/mol) = -61.67
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(305); C3H7(19), C7H14(305); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(305) 1.150e+14 -0.350 -0.130
823. C3H7(14) + C3H6(20) C3H6(18) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H6(20)=C3H6(18)+C3H7(19) 2.363e+11 0.419 0.065
824. C3H6(20) + C3H7(19) C3H6(18) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H6(18)+C3H7(19) 3.336e+13 -0.192 -0.001
825. C3H6(18) + C3H7(19) CCC(10) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.0+4.1+4.8
Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H7(19), CCC(10); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H7(19)=CCC(10)+C3H5(40) 1.008e-03 4.340 4.700
826. CCC(10) + C3H5(39) C3H6(18) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.5+5.4+6.0
Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H5(39)=C3H6(18)+C3H7(19) 7.960e-03 4.340 1.900
827. CCC(10) + C3H5(32) C3H6(18) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H5(32)=C3H6(18)+C3H7(19) 1.020e+03 3.100 8.820
828. C3H6(18) + C3H7(19) C6H13(306) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.0+3.8+4.3
Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = -40.33
G298 (kcal/mol) = -7.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(306); C3H7(19), C6H13(306); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(306) 8.180e+02 2.410 5.350
829. C3H6(18) + C3H7(19) C6H13(307) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.6+5.1
Arrhenius(A=(0.00208818,'m^3/(mol*s)'), n=2.486, Ea=(17.9703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -36.23
G298 (kcal/mol) = -10.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(307); C3H7(19), C6H13(307); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(307) 2.088e+03 2.486 4.295
830. C3H7(19) + C3H7(19) CCC(10) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H7(19)=CCC(10)+C3H6(18) 1.266e+15 -0.700 0.000
831. C3H7(19) + C3H7(19) C6H14(308) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.4+6.3+6.2
Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -85.03
S298 (cal/mol*K) = -50.62
G298 (kcal/mol) = -69.95
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H14(308); C3H7(19), C6H14(308); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC] C3H7(19)+C3H7(19)=C6H14(308) 3.250e+14 -0.700 0.000
832. C#C(25) + CH2(2) C#CC(38) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.9
Arrhenius(A=(6.63e+07,'cm^3/(mol*s)','*|/',0.25), n=1.475, Ea=(-1.651,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training""")
H298 (kcal/mol) = -112.12
S298 (cal/mol*K) = -33.94
G298 (kcal/mol) = -102.01
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C#CC(38); C#C(25), C#CC(38); ! Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training C#C(25)+CH2(2)=C#CC(38) 6.630e+07 1.475 -1.651
833. CH3(4) + C2H(31) C#CC(38) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(3.48096e+07,'m^3/(mol*s)'), n=0.0521875, Ea=(-0.0866219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl]""")
H298 (kcal/mol) = -125.07
S298 (cal/mol*K) = -38.60
G298 (kcal/mol) = -113.57
! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#CC(38); CH3(4), C#CC(38); ! Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl] CH3(4)+C2H(31)=C#CC(38) 3.481e+13 0.052 -0.021
834. C3H3(309) + H(6) C#CC(38) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+8.0
Arrhenius(A=(1.13445e+07,'m^3/(mol*s)'), n=0.276667, Ea=(-0.343088,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;H_rad] for rate rule [C_rad/H2/Ct;H_rad]""")
H298 (kcal/mol) = -89.40
S298 (cal/mol*K) = -27.71
G298 (kcal/mol) = -81.14
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C#CC(38); H(6), C#CC(38); ! Estimated using template [C_pri_rad;H_rad] for rate rule [C_rad/H2/Ct;H_rad] C3H3(309)+H(6)=C#CC(38) 1.134e+13 0.277 -0.082
835. C3H3(310) + H(6) C#CC(38) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90
! Template reaction: R_Recombination ! Flux pairs: H(6), C#CC(38); C3H3(310), C#CC(38); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C3H3(310)+H(6)=C#CC(38) 1.810e+14 0.000 0.000
837. CH2(7) + C3H5(32) CH3(4) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.9+7.1+7.3
Arrhenius(A=(170,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad]""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -76.29
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(32), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] CH2(7)+C3H5(32)=CH3(4)+C#CC(38) 1.700e+08 1.500 -0.890
838. CH2(7) + C3H5(39) CH3(4) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.93
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -73.96
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(39), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H5(39)=CH3(4)+C#CC(38) 3.400e+08 1.500 -0.890
839. CH3(4) + C#CC(38) C3H3(309) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.2+5.3+6.0
Arrhenius(A=(0.01923,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -15.41
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -14.93
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(4)+C#CC(38)=C3H3(309)+C(3) 1.923e-02 4.340 5.200
840. C3H3(310) + C(3) CH3(4) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H3(310), C#CC(38); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H3(310)+C(3)=CH3(4)+C#CC(38) 1.812e+12 0.000 0.500
841. CH3(4) + C#CC(38) C4H7(311) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.5+6.1
Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")
H298 (kcal/mol) = -23.88
S298 (cal/mol*K) = -32.89
G298 (kcal/mol) = -14.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(311); C#CC(38), C4H7(311); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] CH3(4)+C#CC(38)=C4H7(311) 1.380e+05 2.410 8.800
842. CH3(4) + C#CC(38) C4H7(142) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.9+5.9+6.4
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")
H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = -31.44
G298 (kcal/mol) = -16.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(142); C#CC(38), C4H7(142); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] CH3(4)+C#CC(38)=C4H7(142) 1.780e+05 2.410 7.200
843. C2H4(9) + C3H5(32) C2H5(5) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+C3H5(32)=C2H5(5)+C#CC(38) 1.295e+11 0.321 1.090
844. C2H4(9) + C3H5(39) C2H5(5) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C3H5(39)=C2H5(5)+C#CC(38) 2.589e+11 0.321 1.090
845. C2H5(5) + C#CC(38) C3H3(309) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;C_rad/H2/Cs] for rate rule [C/H3/Ct;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -10.36
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;C_rad/H2/Cs] for rate rule [C/H3/Ct;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C#CC(38)=C3H3(309)+ethane(1) 2.709e-03 4.340 5.500
846. C3H3(310) + ethane(1) C2H5(5) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+ethane(1)=C2H5(5)+C#CC(38) 3.612e+12 0.000 0.000
847. C2H5(5) + C#CC(38) C5H9(312) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(312); C#CC(38), C5H9(312); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C2H5(5)+C#CC(38)=C5H9(312) 1.400e+04 2.410 8.230
848. C2H5(5) + C#CC(38) C5H9(313) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(313); C#CC(38), C5H9(313); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C2H5(5)+C#CC(38)=C5H9(313) 1.810e+04 2.410 6.630
850. H(6) + C#CC(38) C3H3(309) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.3+7.2+7.9
Arrhenius(A=(0.813,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.81
S298 (cal/mol*K) = 4.11
G298 (kcal/mol) = -16.03
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;H_rad] ! Multiplied by reaction path degeneracy 3 H(6)+C#CC(38)=C3H3(309)+H2(12) 8.130e-01 4.340 3.100
851. C3H3(310) + H2(12) H(6) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H3(310), C#CC(38); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+H2(12)=H(6)+C#CC(38) 1.080e+13 0.000 2.170
854. C3H3(309) + C2H5(5) C2H4(8) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.37
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -51.08
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C2H5(5), C2H4(8); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C2H5(5)=C2H4(8)+C#CC(38) 3.451e+13 -0.233 -0.043
855. C5H8(314) C2H4(8) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.11
S298 (cal/mol*K) = 24.32
G298 (kcal/mol) = -48.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(314), C2H4(8); C5H8(314), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(314)=C2H4(8)+C#CC(38) 1.000e+13 0.000 0.000
856. C5H8(315) C2H4(8) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = -50.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(315), C2H4(8); C5H8(315), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(315)=C2H4(8)+C#CC(38) 1.000e+13 0.000 0.000
858. C3H6(20) + C3H5(32) C3H7(14) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H6(20)+C3H5(32)=C3H7(14)+C#CC(38) 6.474e+10 0.321 1.090
859. C3H6(20) + C3H5(39) C3H7(14) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H5(39)=C3H7(14)+C#CC(38) 1.295e+11 0.321 1.090
860. C3H6(21) + C3H5(32) C3H7(14) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(21)+C3H5(32)=C3H7(14)+C#CC(38) 2.277e+06 1.870 -1.110
861. C3H6(21) + C3H5(39) C3H7(14) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H5(39)=C3H7(14)+C#CC(38) 4.554e+06 1.870 -1.110
862. C3H7(14) + C#CC(38) C3H3(309) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -10.36
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C#CC(38)=C3H3(309)+CCC(10) 2.709e-03 4.340 5.500
863. C3H3(310) + CCC(10) C3H7(14) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+CCC(10)=C3H7(14)+C#CC(38) 1.866e-04 4.870 3.500
864. C3H7(14) + C#CC(38) C6H11(316) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(316); C#CC(38), C6H11(316); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C3H7(14)+C#CC(38)=C6H11(316) 1.400e+04 2.410 8.230
865. C3H7(14) + C#CC(38) C6H11(317) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(317); C#CC(38), C6H11(317); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C3H7(14)+C#CC(38)=C6H11(317) 1.810e+04 2.410 6.630
866. C2H2(26) + C3H5(32) C#CC(38) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -76.80
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(32), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H2(26)+C3H5(32)=C#CC(38)+C2H3(13) 1.295e+11 0.321 1.090
867. C2H2(26) + C3H5(39) C#CC(38) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -74.47
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(39), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H2(26)+C3H5(39)=C#CC(38)+C2H3(13) 2.589e+11 0.321 1.090
868. C#CC(38) + C2H3(13) C3H3(309) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -20.65
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C2H3(13)=C3H3(309)+C2H4(8) 2.076e-02 4.340 0.600
869. C3H3(310) + C2H4(8) C#CC(38) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.0+5.8+6.2
Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H3(310)+C2H4(8)=C#CC(38)+C2H3(13) 1.943e+08 1.441 7.541
870. C#CC(38) + C2H3(13) C5H7(318) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(318); C#CC(38), C5H7(318); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(318) 9.460e+04 2.410 4.970
871. C#CC(38) + C2H3(13) C5H7(319) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(319); C#CC(38), C5H7(319); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(319) 1.220e+05 2.410 3.370
872. C3H3(309) + C2H3(13) C#C(25) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.05
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = -52.41
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C2H3(13)=C#C(25)+C#CC(38) 2.277e+06 1.870 -1.110
873. C5H6(320) C#C(25) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.06
S298 (cal/mol*K) = 27.53
G298 (kcal/mol) = -44.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(320), C#C(25); C5H6(320), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(320)=C#C(25)+C#CC(38) 1.000e+13 0.000 0.000
874. C5H6(321) C#C(25) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.03
S298 (cal/mol*K) = 29.29
G298 (kcal/mol) = -46.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(321), C#C(25); C5H6(321), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(321)=C#C(25)+C#CC(38) 1.000e+13 0.000 0.000
875. C3H5(32) + C3H4(41) C3H5(32) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -46.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(32), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C3H4(41)=C3H5(32)+C#CC(38) 1.138e+06 1.870 -1.110
876. C3H5(39) + C3H4(41) C3H5(32) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.76
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -44.64
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(39), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(41)=C3H5(32)+C#CC(38) 2.277e+06 1.870 -1.110
877. C3H5(32) + C#CC(38) C3H3(309) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C#CC(38)=C3H3(309)+C3H6(18) 2.076e-02 4.340 0.600
878. C3H3(310) + C3H6(18) C3H5(32) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+C3H6(18)=C3H5(32)+C#CC(38) 9.716e+07 1.441 7.541
879. C3H5(32) + C#CC(38) C6H9(322) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(322); C#CC(38), C6H9(322); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(322) 9.460e+04 2.410 4.970
880. C3H5(32) + C#CC(38) C6H9(323) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(323); C#CC(38), C6H9(323); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(323) 1.220e+05 2.410 3.370
881. C4H6(54) + C3H5(32) C4H7(28) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -40.63
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C4H6(54)+C3H5(32)=C4H7(28)+C#CC(38) 6.474e+10 0.321 1.090
882. C4H6(54) + C3H5(39) C4H7(28) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.35
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -38.30
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H5(39)=C4H7(28)+C#CC(38) 1.295e+11 0.321 1.090
883. C4H6(34) + C3H5(32) C4H7(28) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(32), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C4H6(34)+C3H5(32)=C4H7(28)+C#CC(38) 3.224e+06 1.902 -1.131
884. C4H6(34) + C3H5(39) C4H7(28) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(39), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H5(39)=C4H7(28)+C#CC(38) 6.447e+06 1.902 -1.131
885. C3H3(309) + C4H8(16) C4H7(28) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.01779e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -54.95
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(16), C4H7(28); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(16)=C4H7(28)+C#CC(38) 4.018e+12 0.000 -0.043
886. C3H3(309) + C4H8(57) C4H7(28) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.49
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -51.37
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(28); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H8(57)=C4H7(28)+C#CC(38) 3.451e+13 -0.233 -0.043
887. C4H7(28) + C#CC(38) C3H3(309) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -10.77
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C#CC(38)=C3H3(309)+C4H8(27) 2.709e-03 4.340 5.500
888. C3H3(310) + C4H8(27) C4H7(28) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+C4H8(27)=C4H7(28)+C#CC(38) 1.806e+12 0.000 0.000
889. C4H7(28) + C#CC(38) C7H11(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(324); C#CC(38), C7H11(324); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C4H7(28)+C#CC(38)=C7H11(324) 1.400e+04 2.410 8.230
890. C4H7(28) + C#CC(38) C7H11(325) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(325); C#CC(38), C7H11(325); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C4H7(28)+C#CC(38)=C7H11(325) 1.810e+04 2.410 6.630
891. C7H11(326) C4H7(28) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = 25.14
G298 (kcal/mol) = -48.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(326), C4H7(28); C7H11(326), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(326)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000
892. C7H11(327) C4H7(28) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -50.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(327), C4H7(28); C7H11(327), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(327)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000
893. C7H11(328) C4H7(28) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 29.01
G298 (kcal/mol) = -50.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(328), C4H7(28); C7H11(328), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(328)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000
894. C7H11(329) C4H7(28) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.51
S298 (cal/mol*K) = 30.46
G298 (kcal/mol) = -53.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(329), C4H7(28); C7H11(329), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(329)=C4H7(28)+C#CC(38) 1.000e+13 0.000 0.000
895. C3H5(32) + C4H6(91) C4H7(50) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -73.36
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -70.26
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H5(32)+C4H6(91)=C4H7(50)+C#CC(38) 1.138e+06 1.870 -1.110
896. C3H5(39) + C4H6(91) C4H7(50) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -67.93
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(91)=C4H7(50)+C#CC(38) 2.277e+06 1.870 -1.110
897. C4H7(50) + C#CC(38) C3H3(309) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -10.68
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C#CC(38)=C3H3(309)+CC1CC1(93) 2.709e-03 4.340 5.500
898. C3H3(310) + CC1CC1(93) C4H7(50) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+CC1CC1(93)=C4H7(50)+C#CC(38) 1.806e+12 0.000 0.000
899. C4H7(50) + C#CC(38) C7H11(330) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -11.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(330); C#CC(38), C7H11(330); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C4H7(50)+C#CC(38)=C7H11(330) 1.400e+04 2.410 8.230
900. C4H7(50) + C#CC(38) C7H11(331) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.44
G298 (kcal/mol) = -13.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(331); C#CC(38), C7H11(331); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C4H7(50)+C#CC(38)=C7H11(331) 1.810e+04 2.410 6.630
901. C3H5(32) + C4H5(36) C4H6(30) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -75.98
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(32), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H5(36)=C4H6(30)+C#CC(38) 3.224e+06 1.902 -1.131
902. C4H5(36) + C3H5(39) C4H6(30) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -73.65
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(39), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H5(39)=C4H6(30)+C#CC(38) 6.447e+06 1.902 -1.131
903. C3H3(309) + C4H7(28) C4H6(30) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Ct;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.10
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -56.91
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H7(28), C4H6(30); ! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Ct;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(28)=C4H6(30)+C#CC(38) 2.009e+12 0.000 -0.043
904. C3H3(309) + C4H7(52) C4H6(30) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = -42.80
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H7(52), C4H6(30); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H7(52)=C4H6(30)+C#CC(38) 3.451e+13 -0.233 -0.043
905. C7H10(332) C4H6(30) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.30
S298 (cal/mol*K) = 27.29
G298 (kcal/mol) = -40.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(332), C4H6(30); C7H10(332), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(332)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000
906. C7H10(333) C4H6(30) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.92
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -42.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(333), C4H6(30); C7H10(333), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(333)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000
907. C7H10(334) C4H6(30) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.06
S298 (cal/mol*K) = 25.41
G298 (kcal/mol) = -53.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(334), C4H6(30); C7H10(334), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(334)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000
908. C7H10(335) C4H6(30) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.68
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -55.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(335), C4H6(30); C7H10(335), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(335)=C4H6(30)+C#CC(38) 1.000e+13 0.000 0.000
909. C4H6(30) + C#CC(38) C7H10(336) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -52.51
S298 (cal/mol*K) = -40.66
G298 (kcal/mol) = -40.39
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H10(336); C#CC(38), C7H10(336); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C#CC(38)=C7H10(336) 4.880e-01 2.980 28.100
910. C4H6(54) + C3H5(32) C4H7(52) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -54.73
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C4H6(54)+C3H5(32)=C4H7(52)+C#CC(38) 6.474e+10 0.321 1.090
911. C4H6(54) + C3H5(39) C4H7(52) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -52.41
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H5(39)=C4H7(52)+C#CC(38) 1.295e+11 0.321 1.090
912. C3H5(32) + C4H6(105) C4H7(52) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -71.96
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -69.03
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(32), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H6(105)=C4H7(52)+C#CC(38) 3.224e+06 1.902 -1.131
913. C3H5(39) + C4H6(105) C4H7(52) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.76
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -66.70
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(39), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(105)=C4H7(52)+C#CC(38) 6.447e+06 1.902 -1.131
914. C3H3(309) + C4H8(57) C4H7(52) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(6.63981e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(52); ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(57)=C4H7(52)+C#CC(38) 6.640e+12 -0.047 1.024
915. C3H3(309) + C4H8(144) C4H7(52) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.1+7.1
Arrhenius(A=(6.90195e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -13.83
G298 (kcal/mol) = -62.73
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(144), C4H7(52); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(144)=C4H7(52)+C#CC(38) 6.902e+13 -0.233 -0.043
916. C4H7(52) + C#CC(38) C3H3(309) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.7+3.6+4.6
Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 4.31
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 3.34
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C#CC(38)=C3H3(309)+C4H8(27) 8.370e-03 4.340 14.800
917. C3H3(310) + C4H8(27) C4H7(52) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+C4H8(27)=C4H7(52)+C#CC(38) 5.080e-04 4.590 7.160
918. C4H7(52) + C#CC(38) C7H11(337) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.4+3.9+4.7
Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 2.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(337); C#CC(38), C7H11(337); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C4H7(52)+C#CC(38)=C7H11(337) 2.540e+04 2.410 14.850
919. C4H7(52) + C#CC(38) C7H11(338) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.8+4.2+5.0
Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")
H298 (kcal/mol) = -9.73
S298 (cal/mol*K) = -33.16
G298 (kcal/mol) = 0.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(338); C#CC(38), C7H11(338); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C4H7(52)+C#CC(38)=C7H11(338) 3.270e+04 2.410 13.250
920. C7H11(339) C4H7(52) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.59
S298 (cal/mol*K) = 17.04
G298 (kcal/mol) = -59.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(339), C4H7(52); C7H11(339), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(339)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000
921. C7H11(340) C4H7(52) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.21
S298 (cal/mol*K) = 18.49
G298 (kcal/mol) = -61.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(340), C4H7(52); C7H11(340), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(340)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000
922. C7H11(341) C4H7(52) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.60
G298 (kcal/mol) = -61.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(341), C4H7(52); C7H11(341), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(341)=C4H7(52)+C#CC(38) 2.000e+13 0.000 0.000
923. C7H11(342) C4H7(52) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.05
G298 (kcal/mol) = -64.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(342), C4H7(52); C7H11(342), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(342)=C4H7(52)+C#CC(38) 2.000e+13 0.000 0.000
924. C3H3(309) + C4H8(145) C4H7(52) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(145), C4H7(52); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H8(145)=C4H7(52)+C#CC(38) 2.009e+12 0.000 -0.043
925. C3H3(309) + C4H8(43) C4H7(52) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+4.0+4.9
Arrhenius(A=(0.004434,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -1.00
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(309), C#CC(38); ! Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(43)=C4H7(52)+C#CC(38) 4.434e-03 4.340 9.800
926. C3H3(310) + C4H8(43) C4H7(52) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+C4H8(43)=C4H7(52)+C#CC(38) 5.838e+00 3.867 5.322
927. C4H7(52) + C#CC(38) C7H11(343) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")
H298 (kcal/mol) = -8.97
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 0.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(343); C#CC(38), C7H11(343); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C4H7(52)+C#CC(38)=C7H11(343) 1.460e+05 2.410 15.090
928. C4H7(52) + C#CC(38) C7H11(344) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")
H298 (kcal/mol) = -10.59
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = -1.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(344); C#CC(38), C7H11(344); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C4H7(52)+C#CC(38)=C7H11(344) 2.670e+05 2.150 12.300
929. C7H11(345) C4H7(52) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.90
G298 (kcal/mol) = -61.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(345), C4H7(52); C7H11(345), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(345)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000
930. C7H11(346) C4H7(52) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -64.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(346), C4H7(52); C7H11(346), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(346)=C4H7(52)+C#CC(38) 1.000e+13 0.000 0.000
931. C3H5(32) + C3H5(40) C3H6(18) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -54.32
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C#CC(38); C3H5(32), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C3H5(40)=C3H6(18)+C#CC(38) 1.138e+06 1.870 -1.110
932. C3H5(40) + C3H5(39) C3H6(18) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C#CC(38); C3H5(39), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H5(39)=C3H6(18)+C#CC(38) 2.277e+06 1.870 -1.110
934. C3H3(309) + C3H7(14) C3H6(18) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.31
S298 (cal/mol*K) = -5.78
G298 (kcal/mol) = -54.59
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H7(14), C3H6(18); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H7(14)=C3H6(18)+C#CC(38) 2.009e+12 0.000 -0.043
935. C3H3(309) + C3H7(19) C3H6(18) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.1+7.1
Arrhenius(A=(6.90195e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -53.66
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -52.03
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H7(19), C3H6(18); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C3H7(19)=C3H6(18)+C#CC(38) 6.902e+13 -0.233 -0.043
936. C6H10(347) C3H6(18) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.40
S298 (cal/mol*K) = 24.53
G298 (kcal/mol) = -48.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(347), C3H6(18); C6H10(347), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(347)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000
937. C6H10(348) C3H6(18) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = 25.98
G298 (kcal/mol) = -50.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(348), C3H6(18); C6H10(348), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(348)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000
938. C6H10(349) C3H6(18) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = 28.63
G298 (kcal/mol) = -50.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(349), C3H6(18); C6H10(349), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(349)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000
939. C6H10(350) C3H6(18) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.68
S298 (cal/mol*K) = 30.08
G298 (kcal/mol) = -53.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(350), C3H6(18); C6H10(350), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(350)=C3H6(18)+C#CC(38) 1.000e+13 0.000 0.000
940. C3H6(20) + C3H5(32) C3H7(19) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H6(20)+C3H5(32)=C3H7(19)+C#CC(38) 6.474e+10 0.321 1.090
941. C3H6(20) + C3H5(39) C3H7(19) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H5(39)=C3H7(19)+C#CC(38) 1.295e+11 0.321 1.090
942. C3H7(19) + C#CC(38) C3H3(309) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.4+4.5+5.2
Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -9.05
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -7.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C#CC(38)=C3H3(309)+CCC(10) 3.150e-03 4.340 5.300
943. C3H3(310) + CCC(10) C3H7(19) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H3(310), C#CC(38); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+CCC(10)=C3H7(19)+C#CC(38) 1.210e+12 0.000 0.000
944. C3H7(19) + C#CC(38) C6H11(351) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.7+5.2
Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")
H298 (kcal/mol) = -20.68
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -9.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(351); C#CC(38), C6H11(351); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C3H7(19)+C#CC(38)=C6H11(351) 1.130e+04 2.410 7.040
945. C3H7(19) + C#CC(38) C6H11(352) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+5.0+5.5
Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = -12.11
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(352); C#CC(38), C6H11(352); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C3H7(19)+C#CC(38)=C6H11(352) 1.450e+04 2.410 5.440
946. C3H3(309) + C3H5(32) C#CC(38) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad]""")
H298 (kcal/mol) = -56.76
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = -54.91
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] C3H3(309)+C3H5(32)=C#CC(38)+C#CC(38) 1.138e+06 1.870 -1.110
947. C3H3(309) + C3H5(39) C#CC(38) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.56
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -52.59
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H5(39)=C#CC(38)+C#CC(38) 2.277e+06 1.870 -1.110
948. C6H8(353) C#CC(38) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = 31.16
G298 (kcal/mol) = -44.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(353), C#CC(38); C6H8(353), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(353)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000
949. C6H8(354) C#CC(38) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.54
S298 (cal/mol*K) = 31.54
G298 (kcal/mol) = -46.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(354), C#CC(38); C6H8(354), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(354)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000
950. C6H8(355) C#CC(38) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = 34.68
G298 (kcal/mol) = -49.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(355), C#CC(38); C6H8(355), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(355)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000
951. C3H4(356) + H(6) C3H5(39) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.3+7.7+7.9
Arrhenius(A=(4.18e+08,'cm^3/(mol*s)'), n=1.64, Ea=(4.89528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;HJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.28
S298 (cal/mol*K) = -20.27
G298 (kcal/mol) = -31.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C3H5(39); H(6), C3H5(39); ! Exact match found for rate rule [Cds-HH_Ca;HJ] ! Multiplied by reaction path degeneracy 2 C3H4(356)+H(6)=C3H5(39) 4.180e+08 1.640 1.170
952. C3H5(39) C3H5(40) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+4.2+7.4+9.0
Arrhenius(A=(7.32e+09,'s^-1'), n=1.12, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: intra_H_migration ! Flux pairs: C3H5(39), C3H5(40); ! Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C3H5(39)=C3H5(40) 7.320e+09 1.120 41.300
953. C3H4(357) + H(6) C3H5(39) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -80.55
! Template reaction: R_Recombination ! Flux pairs: C3H4(357), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H4(357)+H(6)=C3H5(39) 1.142e+13 0.062 -0.244
954. H(6) + C3H4(42) C3H5(39) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(42)=C3H5(39) 1.142e+13 0.062 -0.244
955. CH3(4) + C3H5(39) C3H4(356) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.8+6.9
Arrhenius(A=(68777.9,'m^3/(mol*s)'), n=0.595, Ea=(-2.32212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -9.05
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H5(39), C3H4(356); ! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C3H5(39)=C3H4(356)+C(3) 6.878e+10 0.595 -0.555
956. CH2(7) + C3H6(18) CH3(4) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet]""")
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -2.23
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet] CH2(7)+C3H6(18)=CH3(4)+C3H5(39) 6.020e+10 0.700 7.630
957. CH3(4) + C3H5(39) C(3) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.1+3.6+4.5
Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(71.7702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 6.54
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H5(39)=C(3)+C3H4(42) 1.620e+06 1.870 17.154
958. CH3(4) + C3H5(39) C4H8(358) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe]""")
H298 (kcal/mol) = -100.24
S298 (cal/mol*K) = -42.00
G298 (kcal/mol) = -87.72
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(358); C3H5(39), C4H8(358); ! Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe] CH3(4)+C3H5(39)=C4H8(358) 1.901e+13 0.000 0.000
959. C2H5(5) + C3H5(39) C3H4(356) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H5(39)=C3H4(356)+ethane(1) 6.900e+13 -0.350 0.000
961. C3H4(42) + ethane(1) C2H5(5) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.5+5.7+6.5
Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C2H5(5)+C3H5(39) 7.654e-04 4.900 5.060
962. C2H5(5) + C3H5(39) C5H10(359) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(359); C3H5(39), C5H10(359); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C2H5(5)+C3H5(39)=C5H10(359) 5.888e+12 0.194 -0.280
963. H(6) + C3H5(39) C3H4(356) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.0
Arrhenius(A=(2.16599e+06,'m^3/(mol*s)'), n=0.5, Ea=(-1.24125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -66.93
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -65.94
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H5(39), C3H4(356); ! Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 H(6)+C3H5(39)=C3H4(356)+H2(12) 2.166e+12 0.500 -0.297
964. H(6) + C3H5(39) H2(12) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.4+6.1
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(58.3505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = 5.44
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C3H5(39)=H2(12)+C3H4(42) 4.800e+08 1.500 13.946
965. C3H4(357) + C2H5(5) C2H4(8) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -50.49
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(357)+C2H5(5)=C2H4(8)+C3H5(39) 1.668e+13 -0.192 -0.001
966. C2H5(5) + C3H4(42) C2H4(8) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H4(42)=C2H4(8)+C3H5(39) 1.668e+13 -0.192 -0.001
967. C2H4(8) + C3H5(39) C5H9(360) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.41, Ea=(6.65256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.63
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -23.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(360); C3H5(39), C5H9(360); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H5(39)=C5H9(360) 1.518e+04 2.410 1.590
968. C3H7(14) + C3H5(39) C3H4(356) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H5(39)=C3H4(356)+CCC(10) 6.900e+13 -0.350 0.000
969. C3H7(14) + C3H5(39) CCC(10) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H5(39)=CCC(10)+C#CC(38) 2.277e+06 1.870 -1.110
971. C3H6(18) + C3H6(21) C3H7(14) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.3+3.8+4.7
Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 7.97
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(21)=C3H7(14)+C3H5(39) 2.560e-03 4.340 9.700
972. CCC(10) + C3H4(42) C3H7(14) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H4(42)=C3H7(14)+C3H5(39) 1.866e-04 4.870 3.500
973. C3H7(14) + C3H5(39) C6H12(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(361); C3H5(39), C6H12(361); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H7(14)+C3H5(39)=C6H12(361) 5.888e+12 0.194 -0.280
974. C3H5(39) + C2H3(13) C3H4(356) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -11.30
G298 (kcal/mol) = -70.56
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C3H5(39), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C2H3(13)=C3H4(356)+C2H4(8) 4.560e+14 -0.700 0.000
976. C2H2(26) + C3H6(18) C3H5(39) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.2+5.4+6.1
Arrhenius(A=(7.07303e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -2.74
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H2(26)+C3H6(18)=C3H5(39)+C2H3(13) 7.073e+01 3.346 7.549
977. C2H4(8) + C3H4(42) C3H5(39) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.2+4.8+5.8
Arrhenius(A=(0.00780203,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H4(42), C3H5(39); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C3H4(42)=C3H5(39)+C2H3(13) 7.802e+03 2.881 15.083
978. C3H5(39) + C2H3(13) C5H8(362) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe]""")
H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(362); C3H5(39), C5H8(362); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(39)+C2H3(13)=C5H8(362) 7.230e+13 0.000 0.000
979. C3H4(357) + C2H3(13) C#C(25) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -51.82
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C2H3(13)=C#C(25)+C3H5(39) 1.295e+11 0.321 1.090
980. C3H4(42) + C2H3(13) C#C(25) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C2H3(13)=C#C(25)+C3H5(39) 1.295e+11 0.321 1.090
981. C3H6(18) + C2H(31) C#C(25) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -23.20
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C3H6(18)+C2H(31)=C#C(25)+C3H5(39) 1.210e+12 0.000 0.000
982. C#C(25) + C3H5(39) C5H7(363) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.9+6.3
Arrhenius(A=(48600,'cm^3/(mol*s)'), n=2.41, Ea=(11.4223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.33
S298 (cal/mol*K) = -37.02
G298 (kcal/mol) = -27.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(363); C3H5(39), C5H7(363); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C#C(25)+C3H5(39)=C5H7(363) 4.860e+04 2.410 2.730
983. C3H5(32) + C3H5(39) C3H4(356) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C3H5(39), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H4(356)+C3H6(18) 4.560e+14 -0.700 0.000
984. C3H5(32) + C3H5(39) C3H6(18) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+5.2+5.8
Arrhenius(A=(6.94875e-10,'m^3/(mol*s)'), n=4.605, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -27.40
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -27.10
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(39), C3H6(18); ! Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H6(18)+C3H4(41) 6.949e-04 4.605 1.900
985. C3H6(18) + C3H4(42) C3H5(32) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.6+6.2
Arrhenius(A=(0.000106095,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H4(42)=C3H5(32)+C3H5(39) 1.061e+02 3.346 7.549
986. C3H5(32) + C3H5(39) C6H10(364) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe]""")
H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(364); C3H5(39), C6H10(364); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(32)+C3H5(39)=C6H10(364) 7.230e+13 0.000 0.000
987. C4H7(28) + C3H5(39) C3H4(356) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -60.67
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(28)+C3H5(39)=C3H4(356)+C4H8(27) 6.900e+13 -0.350 0.000
988. C4H7(28) + C3H5(39) C4H8(27) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -63.36
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H5(39)=C4H8(27)+C#CC(38) 2.277e+06 1.870 -1.110
990. C3H4(357) + C4H8(16) C4H7(28) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(357)+C4H8(16)=C4H7(28)+C3H5(39) 4.727e+11 0.419 0.065
991. C4H8(16) + C3H4(42) C4H7(28) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H4(42)=C4H7(28)+C3H5(39) 4.727e+11 0.419 0.065
992. C3H4(357) + C4H8(57) C4H7(28) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(357)+C4H8(57)=C4H7(28)+C3H5(39) 1.668e+13 -0.192 -0.001
993. C4H8(57) + C3H4(42) C4H7(28) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H4(42)=C4H7(28)+C3H5(39) 1.668e+13 -0.192 -0.001
994. C3H6(18) + C4H6(55) C4H7(28) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+4.9+5.6
Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs]""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs] C3H6(18)+C4H6(55)=C4H7(28)+C3H5(39) 5.560e-03 4.340 4.500
995. C3H6(18) + C4H6(34) C4H7(28) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H6(18)+C4H6(34)=C4H7(28)+C3H5(39) 8.420e-01 3.500 9.670
996. C4H8(27) + C3H4(42) C4H7(28) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C4H8(27)+C3H4(42)=C4H7(28)+C3H5(39) 7.142e+02 2.928 11.470
997. C4H7(28) + C3H5(39) C7H12(365) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.1+4.8+5.2
Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")
H298 (kcal/mol) = -31.85
S298 (cal/mol*K) = -38.19
G298 (kcal/mol) = -20.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(365); C3H5(39), C7H12(365); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C4H7(28)+C3H5(39)=C7H12(365) 3.640e+03 2.410 3.070
998. C4H7(28) + C3H5(39) C7H12(366) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.8+5.4+5.7
Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs]""")
H298 (kcal/mol) = -33.51
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -23.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(366); C3H5(39), C7H12(366); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs] C4H7(28)+C3H5(39)=C7H12(366) 7.620e+03 2.410 1.270
999. C4H7(28) + C3H5(39) C7H12(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H12(367); C3H5(39), C7H12(367); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C4H7(28)+C3H5(39)=C7H12(367) 5.888e+12 0.194 -0.280
1000. C4H7(50) + C3H5(39) C3H4(356) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = -60.59
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C3H5(39)=C3H4(356)+CC1CC1(93) 6.900e+13 -0.350 0.000
1001. C4H7(50) + C3H5(39) C#CC(38) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -63.27
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C3H5(39)=C#CC(38)+CC1CC1(93) 2.277e+06 1.870 -1.110
1002. C4H7(50) + C3H5(39) C3H6(18) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -61.10
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad] C4H7(50)+C3H5(39)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000
1003. C3H6(18) + C4H6(91) C4H7(50) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+1.9+3.5+4.4
Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC]""")
H298 (kcal/mol) = 3.00
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = 3.80
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC] C3H6(18)+C4H6(91)=C4H7(50)+C3H5(39) 1.480e-03 4.340 10.300
1004. C3H4(42) + CC1CC1(93) C4H7(50) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.2+5.9
Arrhenius(A=(2.88152e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C4H7(50)+C3H5(39) 2.882e+00 3.691 6.965
1005. C4H7(50) + C3H5(39) C7H12(368) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -85.41
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H12(368); C3H5(39), C7H12(368); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C4H7(50)+C3H5(39)=C7H12(368) 5.888e+12 0.194 -0.280
1006. C3H4(357) + C4H7(28) C4H6(30) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -56.32
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H7(28)=C4H6(30)+C3H5(39) 2.000e+10 0.000 0.000
1007. C4H7(28) + C3H4(42) C4H6(30) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C3H4(42)=C4H6(30)+C3H5(39) 2.000e+10 0.000 0.000
1008. C3H4(357) + C4H7(52) C4H6(30) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -42.21
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(357)+C4H7(52)=C4H6(30)+C3H5(39) 1.500e+11 0.000 0.000
1009. C4H7(52) + C3H4(42) C4H6(30) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H4(42)=C4H6(30)+C3H5(39) 1.500e+11 0.000 0.000
1010. C3H6(18) + C4H5(106) C4H6(30) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.2+3.8+4.7
Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd]""")
H298 (kcal/mol) = 9.20
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 9.28
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd] C3H6(18)+C4H5(106)=C4H6(30)+C3H5(39) 4.550e-03 4.340 11.500
1011. C3H6(18) + C4H5(36) C4H6(30) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -1.91
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H6(18)+C4H5(36)=C4H6(30)+C3H5(39) 8.420e-01 3.500 9.670
1012. C4H6(30) + C3H5(39) C7H11(369) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.6+5.2+5.6
Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.41, Ea=(12.6357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -18.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(369); C3H5(39), C7H11(369); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(39)=C7H11(369) 9.600e+03 2.410 3.020
1013. C4H6(30) + C3H5(39) C7H11(370) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.8+6.1+6.4
Arrhenius(A=(17100,'cm^3/(mol*s)'), n=2.41, Ea=(-6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.44
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -31.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(370); C3H5(39), C7H11(370); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H5(39)=C7H11(370) 1.710e+04 2.410 -1.520
1014. C4H7(52) + C3H5(39) C3H4(356) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(2.289e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -46.57
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(39)=C3H4(356)+C4H8(27) 2.289e+12 0.000 -0.550
1015. C4H7(52) + C3H5(39) C4H8(27) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -50.25
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -49.25
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H5(39)=C4H8(27)+C#CC(38) 1.526e+12 0.000 -0.550
1017. C4H7(52) + C3H5(39) C3H6(18) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad] C4H7(52)+C3H5(39)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000
1018. C3H4(357) + C4H8(57) C4H7(52) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(357)+C4H8(57)=C4H7(52)+C3H5(39) 2.151e+11 0.608 0.456
1019. C4H8(57) + C3H4(42) C4H7(52) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H4(42)=C4H7(52)+C3H5(39) 2.151e+11 0.608 0.456
1020. C3H4(357) + C4H8(144) C4H7(52) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(357)+C4H8(144)=C4H7(52)+C3H5(39) 3.336e+13 -0.192 -0.001
1021. C4H8(144) + C3H4(42) C4H7(52) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(144)+C3H4(42)=C4H7(52)+C3H5(39) 3.336e+13 -0.192 -0.001
1022. C3H6(18) + C4H6(105) C4H7(52) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")
H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 5.03
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H6(18)+C4H6(105)=C4H7(52)+C3H5(39) 8.420e-01 3.500 9.670
1023. C4H8(27) + C3H4(42) C4H7(52) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C4H8(27)+C3H4(42)=C4H7(52)+C3H5(39) 5.080e-04 4.590 7.160
1024. C4H7(52) + C3H5(39) C7H12(371) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.6+5.1+5.5
Arrhenius(A=(0.00517693,'m^3/(mol*s)'), n=2.41, Ea=(7.35382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs]""")
H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -30.78
G298 (kcal/mol) = -9.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(371); C3H5(39), C7H12(371); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs] C4H7(52)+C3H5(39)=C7H12(371) 5.177e+03 2.410 1.758
1025. C4H7(52) + C3H5(39) C7H12(372) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.1+5.5
Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")
H298 (kcal/mol) = -20.15
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = -12.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(372); C3H5(39), C7H12(372); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C4H7(52)+C3H5(39)=C7H12(372) 6.944e+03 2.410 2.834
1026. C4H7(52) + C3H5(39) C7H12(373) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -84.47
S298 (cal/mol*K) = -42.34
G298 (kcal/mol) = -71.86
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(373); C3H5(39), C7H12(373); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe] C4H7(52)+C3H5(39)=C7H12(373) 2.920e+13 0.180 0.124
1027. C4H7(52) + C3H5(39) C3H4(356) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -48.91
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H5(39)=C3H4(356)+C4H8(43) 6.870e+13 -0.350 -0.130
1028. C4H7(52) + C3H5(39) C#CC(38) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -51.59
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H5(39)=C#CC(38)+C4H8(43) 2.277e+06 1.870 -1.110
1029. C3H4(357) + C4H8(145) C4H7(52) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H8(145)=C4H7(52)+C3H5(39) 2.363e+11 0.419 0.065
1030. C4H8(145) + C3H4(42) C4H7(52) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H8(145)+C3H4(42)=C4H7(52)+C3H5(39) 2.363e+11 0.419 0.065
1031. C3H6(18) + C4H6(143) C4H7(52) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+4.9+5.6
Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC]""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC] C3H6(18)+C4H6(143)=C4H7(52)+C3H5(39) 5.560e-03 4.340 4.500
1032. C3H4(42) + C4H8(43) C4H7(52) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C4H8(43)=C4H7(52)+C3H5(39) 5.838e+00 3.867 5.322
1033. C4H7(52) + C3H5(39) C7H12(374) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.1+5.5
Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")
H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -31.08
G298 (kcal/mol) = -9.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(374); C3H5(39), C7H12(374); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C4H7(52)+C3H5(39)=C7H12(374) 6.944e+03 2.410 2.834
1034. C4H7(52) + C3H5(39) C7H12(375) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe]""")
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -73.79
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(375); C3H5(39), C7H12(375); ! Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe] C4H7(52)+C3H5(39)=C7H12(375) 4.765e+13 -0.066 -0.019
1035. C3H4(357) + C3H7(14) C3H6(18) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -54.00
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C3H7(14)=C3H6(18)+C3H5(39) 2.363e+11 0.419 0.065
1036. C3H7(14) + C3H4(42) C3H6(18) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(42)=C3H6(18)+C3H5(39) 2.363e+11 0.419 0.065
1037. C3H4(357) + C3H7(19) C3H6(18) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -51.44
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(357)+C3H7(19)=C3H6(18)+C3H5(39) 3.336e+13 -0.192 -0.001
1038. C3H7(19) + C3H4(42) C3H6(18) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H4(42)=C3H6(18)+C3H5(39) 3.336e+13 -0.192 -0.001
1039. C3H6(18) + C3H5(39) C3H6(18) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.6+5.4+5.9
Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H5(39), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H5(39)=C3H6(18)+C3H5(40) 3.780e-03 4.340 -0.200
1040. C3H6(18) + C3H5(39) C6H11(376) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.1+4.8+5.2
Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")
H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -20.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(376); C3H5(39), C6H11(376); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C3H6(18)+C3H5(39)=C6H11(376) 3.640e+03 2.410 3.070
1041. C3H6(18) + C3H5(39) C6H11(377) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.8+5.4+5.7
Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs]""")
H298 (kcal/mol) = -33.34
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -23.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(377); C3H5(39), C6H11(377); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs] C3H6(18)+C3H5(39)=C6H11(377) 7.620e+03 2.410 1.270
1042. C3H7(19) + C3H5(39) C3H4(356) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -57.70
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C3H5(39)=C3H4(356)+CCC(10) 6.330e+14 -0.700 0.000
1043. C3H7(19) + C3H5(39) CCC(10) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H5(39)=CCC(10)+C#CC(38) 2.277e+06 1.870 -1.110
1045. CCC(10) + C3H4(42) C3H7(19) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.7+4.5
Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H4(42)=C3H7(19)+C3H5(39) 1.822e-06 5.110 5.690
1046. C3H7(19) + C3H5(39) C6H12(378) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.8+6.8
Arrhenius(A=(4.61298e+07,'m^3/(mol*s)'), n=-0.2575, Ea=(-0.0169975,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe]""")
H298 (kcal/mol) = -97.04
S298 (cal/mol*K) = -46.72
G298 (kcal/mol) = -83.12
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H12(378); C3H5(39), C6H12(378); ! Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe] C3H7(19)+C3H5(39)=C6H12(378) 4.613e+13 -0.257 -0.004
1047. C3H4(357) + C3H5(32) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -54.32
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H4(357)+C3H5(32)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090
1048. C3H4(42) + C3H5(32) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H4(42)+C3H5(32)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090
1049. C3H4(357) + C3H5(39) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C3H5(39)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090
1050. C3H4(42) + C3H5(39) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H5(39)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090
1051. C3H3(309) + C3H6(18) C#CC(38) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+0.8+2.9+4.2
Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct]""")
H298 (kcal/mol) = 19.60
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = 19.15
! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C#CC(38); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct] C3H3(309)+C3H6(18)=C#CC(38)+C3H5(39) 1.040e-02 4.340 19.600
1052. C3H3(310) + C3H6(18) C#CC(38) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61
! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C3H3(310)+C3H6(18)=C#CC(38)+C3H5(39) 1.210e+12 0.000 0.000
1053. C#CC(38) + C3H5(39) C6H9(379) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")
H298 (kcal/mol) = -36.85
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -24.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(379); C3H5(39), C6H9(379); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(379) 5.020e+04 2.410 4.760
1054. C#CC(38) + C3H5(39) C6H9(380) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(380); C3H5(39), C6H9(380); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(380) 6.450e+04 2.410 3.160
1055. C3H5(39) + C3H5(39) C3H4(356) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -8.96
G298 (kcal/mol) = -69.05
! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H6(18); C3H5(39), C3H4(356); ! Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H5(39)=C3H4(356)+C3H6(18) 4.560e+14 -0.700 0.000
1057. C3H6(18) + C3H4(42) C3H5(39) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(3.53651e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] C3H6(18)+C3H4(42)=C3H5(39)+C3H5(39) 3.537e+01 3.346 7.549
1058. C3H5(39) + C3H5(39) C6H10(381) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe]""")
H298 (kcal/mol) = -113.21
S298 (cal/mol*K) = -50.14
G298 (kcal/mol) = -98.27
! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H10(381); C3H5(39), C6H10(381); ! Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe] C3H5(39)+C3H5(39)=C6H10(381) 5.569e+11 0.400 -0.515